TY  - JOUR
AU  - Milojkov, Dušan V.
AU  - Radosavljević-Mihajlović, Ana S.
AU  - Stanić, Vojislav
AU  - Nastasijević, Branislav J.
AU  - Radotić, Ksenija
AU  - Janković-Častvan, Ivona
AU  - Živković-Radovanović, Vukosava
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10612
AB  - Nanomaterials based on metal–doped fluorapatite (FAP) have attracted considerable interest as potential next–generation antimicrobial agents. In this study, Cu2+–doped FAP nanocrystals have been successfully synthesized by a neutralization method at room temperature. Their structural, optical, antimicrobial, and hemcompatible properties have been investigated. XRD, FTIR, FESEM, and N2 adsorption–desorption studies indicate the formation of single–phase FAP mesoporous nanopowders, composed of rod–like particles. TEM images confirmed the formation of nanorodes with a length of 60 nm and a width of about 18 nm. Rietveld analysis shows that the Cu2+ ions preferentially substitute Ca2 (6 h) sites in the hexagonal fluorapatite crystal structure. Fluorescence spectroscopy accompanied by MCR–ALS method confirms substitution of Cu2+ ions in FAP crystal lattice with extracting additional d–d band transition at green color from FAP broadband self–activated luminescence in violet–blue color. Antimicrobial studies conducted on Staphylococcus aureus, Escherichia coli and Micrococcus lysodeikticus showed that FAP nanopowder with the highest Cu2+ content have strong bacteriostatic action on Staphylococcus aureus bacterial strain in mediums containing nutrition matters. In addition, this sample in comparison to pure FAP achieved a high percentage of relative reduction of bacterial population for all three species, being >90% in most cases. Fungistatic action is noticed too, throwgh the slowing down mycelium growth of fungus Aspergillus niger, Aspergillus flavus and Penicillium roqueforti and reduction of sporulation of Aspergillus niger species. Cu2+–doped FAP nanocrystals shows a synergistic antimicrobial effect with Cu2+ and F− ions. Concerning the potential biomedical applications, the hemolysis ratios of the Cu2+–doped FAP samples were below 5%. The obtained results pointed out the possible use of the synthesized nanocrystals as broad–spectrum antimicrobial agents for various biomedical and health care preparations.
T2  - Journal of Photochemistry and Photobiology B: Biology
T1  - Synthesis and characterization of luminescent Cu2+–doped fluorapatite nanocrystals as potential broad–spectrum antimicrobial agents
VL  - 239
SP  - 112649
DO  - 10.1016/j.jphotobiol.2023.112649
ER  - 

@article{
author = "Milojkov, Dušan V. and Radosavljević-Mihajlović, Ana S. and Stanić, Vojislav and Nastasijević, Branislav J. and Radotić, Ksenija and Janković-Častvan, Ivona and Živković-Radovanović, Vukosava",
year = "2023",
abstract = "Nanomaterials based on metal–doped fluorapatite (FAP) have attracted considerable interest as potential next–generation antimicrobial agents. In this study, Cu2+–doped FAP nanocrystals have been successfully synthesized by a neutralization method at room temperature. Their structural, optical, antimicrobial, and hemcompatible properties have been investigated. XRD, FTIR, FESEM, and N2 adsorption–desorption studies indicate the formation of single–phase FAP mesoporous nanopowders, composed of rod–like particles. TEM images confirmed the formation of nanorodes with a length of 60 nm and a width of about 18 nm. Rietveld analysis shows that the Cu2+ ions preferentially substitute Ca2 (6 h) sites in the hexagonal fluorapatite crystal structure. Fluorescence spectroscopy accompanied by MCR–ALS method confirms substitution of Cu2+ ions in FAP crystal lattice with extracting additional d–d band transition at green color from FAP broadband self–activated luminescence in violet–blue color. Antimicrobial studies conducted on Staphylococcus aureus, Escherichia coli and Micrococcus lysodeikticus showed that FAP nanopowder with the highest Cu2+ content have strong bacteriostatic action on Staphylococcus aureus bacterial strain in mediums containing nutrition matters. In addition, this sample in comparison to pure FAP achieved a high percentage of relative reduction of bacterial population for all three species, being >90% in most cases. Fungistatic action is noticed too, throwgh the slowing down mycelium growth of fungus Aspergillus niger, Aspergillus flavus and Penicillium roqueforti and reduction of sporulation of Aspergillus niger species. Cu2+–doped FAP nanocrystals shows a synergistic antimicrobial effect with Cu2+ and F− ions. Concerning the potential biomedical applications, the hemolysis ratios of the Cu2+–doped FAP samples were below 5%. The obtained results pointed out the possible use of the synthesized nanocrystals as broad–spectrum antimicrobial agents for various biomedical and health care preparations.",
journal = "Journal of Photochemistry and Photobiology B: Biology",
title = "Synthesis and characterization of luminescent Cu2+–doped fluorapatite nanocrystals as potential broad–spectrum antimicrobial agents",
volume = "239",
pages = "112649",
doi = "10.1016/j.jphotobiol.2023.112649"
}

Milojkov, D. V., Radosavljević-Mihajlović, A. S., Stanić, V., Nastasijević, B. J., Radotić, K., Janković-Častvan, I.,& Živković-Radovanović, V.. (2023). Synthesis and characterization of luminescent Cu2+–doped fluorapatite nanocrystals as potential broad–spectrum antimicrobial agents. in Journal of Photochemistry and Photobiology B: Biology, 239, 112649.
https://doi.org/10.1016/j.jphotobiol.2023.112649

Milojkov DV, Radosavljević-Mihajlović AS, Stanić V, Nastasijević BJ, Radotić K, Janković-Častvan I, Živković-Radovanović V. Synthesis and characterization of luminescent Cu2+–doped fluorapatite nanocrystals as potential broad–spectrum antimicrobial agents. in Journal of Photochemistry and Photobiology B: Biology. 2023;239:112649.
doi:10.1016/j.jphotobiol.2023.112649 .

Milojkov, Dušan V., Radosavljević-Mihajlović, Ana S., Stanić, Vojislav, Nastasijević, Branislav J., Radotić, Ksenija, Janković-Častvan, Ivona, Živković-Radovanović, Vukosava, "Synthesis and characterization of luminescent Cu2+–doped fluorapatite nanocrystals as potential broad–spectrum antimicrobial agents" in Journal of Photochemistry and Photobiology B: Biology, 239 (2023):112649,
https://doi.org/10.1016/j.jphotobiol.2023.112649 . .

TY  - JOUR
AU  - Milovanović, Vesna M.
AU  - Petrović, Zorica D.
AU  - Novaković, Slađana B.
AU  - Bogdanović, Goran A.
AU  - Simijonović, Dušica
AU  - Petrović, Vladimir P.
PY  - 2019
UR  - https://linkinghub.elsevier.com/retrieve/pii/S0022286019306659
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8224
AB  - Simple, one-pot, and low-cost reactions of acetylacetone with a variety of substituted benzoyl hydrazides in lemon juice, as eco-friendly medium, were performed. In reactions of benzoyl hydrazides with electron-donating groups on phenyl ring, the 1-benzoyl-1H-pyrazole derivatives were obtained in short reaction time, and in good to high yields. On the other hand, benzoyl hydrazides with electron-withdrawing groups reacted slower, yielding the mixture of 1-benzoyl-5-hydroxy-4,5-dihydro-1H-pyrazole and benzoyl-1H-pyrazole derivatives. It is worth pointing out that two products, (2-chlorophenyl)(4,5-dihydro-5-hydroxy-3,5-dimethylpyrazol-1-yl)methanone and (4-iodophenyl)(3,5-dimethyl-1H-pyrazol-1-yl)methanone are reported here for the first time. All obtained compounds were characterized using IR, UV–Vis and NMR, experimentally and theoretically, as well as with melting points. Good agreement between experimental and simulated IR, UV–Vis, 1H and 13C NMR spectra was achieved. In addition, crystal structures and Hirshfeld surfaces analysis of (4,5-dihydro-5-hydroxy-3,5-dimethylpyrazol-1-yl)(4-iodophenyl)methanone were reported. © 2019 Elsevier B.V.
T2  - Journal of Molecular Structure
T1  - Structural characterization of benzoyl-1H-pyrazole derivatives obtained in lemon juice medium: Experimental and theoretical approach
VL  - 1195
SP  - 85
EP  - 94
DO  - 10.1016/j.molstruc.2019.05.095
ER  - 

@article{
author = "Milovanović, Vesna M. and Petrović, Zorica D. and Novaković, Slađana B. and Bogdanović, Goran A. and Simijonović, Dušica and Petrović, Vladimir P.",
year = "2019",
abstract = "Simple, one-pot, and low-cost reactions of acetylacetone with a variety of substituted benzoyl hydrazides in lemon juice, as eco-friendly medium, were performed. In reactions of benzoyl hydrazides with electron-donating groups on phenyl ring, the 1-benzoyl-1H-pyrazole derivatives were obtained in short reaction time, and in good to high yields. On the other hand, benzoyl hydrazides with electron-withdrawing groups reacted slower, yielding the mixture of 1-benzoyl-5-hydroxy-4,5-dihydro-1H-pyrazole and benzoyl-1H-pyrazole derivatives. It is worth pointing out that two products, (2-chlorophenyl)(4,5-dihydro-5-hydroxy-3,5-dimethylpyrazol-1-yl)methanone and (4-iodophenyl)(3,5-dimethyl-1H-pyrazol-1-yl)methanone are reported here for the first time. All obtained compounds were characterized using IR, UV–Vis and NMR, experimentally and theoretically, as well as with melting points. Good agreement between experimental and simulated IR, UV–Vis, 1H and 13C NMR spectra was achieved. In addition, crystal structures and Hirshfeld surfaces analysis of (4,5-dihydro-5-hydroxy-3,5-dimethylpyrazol-1-yl)(4-iodophenyl)methanone were reported. © 2019 Elsevier B.V.",
journal = "Journal of Molecular Structure",
title = "Structural characterization of benzoyl-1H-pyrazole derivatives obtained in lemon juice medium: Experimental and theoretical approach",
volume = "1195",
pages = "85-94",
doi = "10.1016/j.molstruc.2019.05.095"
}

Milovanović, V. M., Petrović, Z. D., Novaković, S. B., Bogdanović, G. A., Simijonović, D.,& Petrović, V. P.. (2019). Structural characterization of benzoyl-1H-pyrazole derivatives obtained in lemon juice medium: Experimental and theoretical approach. in Journal of Molecular Structure, 1195, 85-94.
https://doi.org/10.1016/j.molstruc.2019.05.095

Milovanović VM, Petrović ZD, Novaković SB, Bogdanović GA, Simijonović D, Petrović VP. Structural characterization of benzoyl-1H-pyrazole derivatives obtained in lemon juice medium: Experimental and theoretical approach. in Journal of Molecular Structure. 2019;1195:85-94.
doi:10.1016/j.molstruc.2019.05.095 .

Milovanović, Vesna M., Petrović, Zorica D., Novaković, Slađana B., Bogdanović, Goran A., Simijonović, Dušica, Petrović, Vladimir P., "Structural characterization of benzoyl-1H-pyrazole derivatives obtained in lemon juice medium: Experimental and theoretical approach" in Journal of Molecular Structure, 1195 (2019):85-94,
https://doi.org/10.1016/j.molstruc.2019.05.095 . .

TY  - JOUR
AU  - Latinović, Nedeljko
AU  - Novaković, Slađana B.
AU  - Bogdanović, Goran A.
AU  - Kastratović, Vlatko
AU  - Giester, Gerald
AU  - Jaćimović, Željko K.
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8376
AB  - C 5 H 12 N 6 O 4 , monoclinic, P 2 1 / n (no. 14), a = 4.3368(6) Å, b = 15.483(2) Å, c = 13.8852(19) Å, β = 97.714(3)°, V = 923.9(2) Å 3 , Z = 4, R gt ( F ) = 0.0411, wR ref ( F 2 ) = 0.1109, T = 200(2) K.
T2  - Zeitschrift für Kristallographie - New Crystal Structures
T1  - Crystal structure of dihydrazinium 1H-pyrazole-3,5-dicarboxylate, C5H12N6O4
VL  - 234
IS  - 5
SP  - 957
EP  - 958
DO  - 10.1515/ncrs-2019-0168
ER  - 

@article{
author = "Latinović, Nedeljko and Novaković, Slađana B. and Bogdanović, Goran A. and Kastratović, Vlatko and Giester, Gerald and Jaćimović, Željko K.",
year = "2019",
abstract = "C 5 H 12 N 6 O 4 , monoclinic, P 2 1 / n (no. 14), a = 4.3368(6) Å, b = 15.483(2) Å, c = 13.8852(19) Å, β = 97.714(3)°, V = 923.9(2) Å 3 , Z = 4, R gt ( F ) = 0.0411, wR ref ( F 2 ) = 0.1109, T = 200(2) K.",
journal = "Zeitschrift für Kristallographie - New Crystal Structures",
title = "Crystal structure of dihydrazinium 1H-pyrazole-3,5-dicarboxylate, C5H12N6O4",
volume = "234",
number = "5",
pages = "957-958",
doi = "10.1515/ncrs-2019-0168"
}

Latinović, N., Novaković, S. B., Bogdanović, G. A., Kastratović, V., Giester, G.,& Jaćimović, Ž. K.. (2019). Crystal structure of dihydrazinium 1H-pyrazole-3,5-dicarboxylate, C5H12N6O4. in Zeitschrift für Kristallographie - New Crystal Structures, 234(5), 957-958.
https://doi.org/10.1515/ncrs-2019-0168

Latinović N, Novaković SB, Bogdanović GA, Kastratović V, Giester G, Jaćimović ŽK. Crystal structure of dihydrazinium 1H-pyrazole-3,5-dicarboxylate, C5H12N6O4. in Zeitschrift für Kristallographie - New Crystal Structures. 2019;234(5):957-958.
doi:10.1515/ncrs-2019-0168 .

Latinović, Nedeljko, Novaković, Slađana B., Bogdanović, Goran A., Kastratović, Vlatko, Giester, Gerald, Jaćimović, Željko K., "Crystal structure of dihydrazinium 1H-pyrazole-3,5-dicarboxylate, C5H12N6O4" in Zeitschrift für Kristallographie - New Crystal Structures, 234, no. 5 (2019):957-958,
https://doi.org/10.1515/ncrs-2019-0168 . .

TY  - JOUR
AU  - Jaćimović, Željko K.
AU  - Novaković, Slađana B.
AU  - Bogdanović, Goran A.
AU  - Giester, Gerald
AU  - Kosović, Milica
AU  - Libowitzky, Eugen
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8540
AB  - Pyrazole (pz)-derived ligands can, besides exhibiting a strong coordination ability toward different metal ions, exhibit a great diversity in their coordination geometry and nuclearity, which can be achieved by varying the type and position of the pz substituents. The present study reports the synthesis and crystal structure of two binuclear complexes, namely bis(μ-4-nitro-1 H -imidazol-1-ide-5-carboxylato)-κ 3 N 1 , O : N 2 ;κ 3 N 2 : N 1 , O -bis[aqua(dimethylformamide-κ O )copper(II)], [Cu 2 (C 4 HN 3 O 4 ) 2 (C 3 H 7 NO) 2 (H 2 O) 2 ], (II), and bis(μ-4-nitro-1 H -imidazol-1-ide-5-carboxylato)-κ 2 N 1 , O : N 2 ;κ 2 N 2 : N 1 , O -bis[triaquacobalt(II)] dihydrate, [Co 2 (C 4 HN 3 O 4 ) 2 (H 2 O) 6 ]·2H 2 O, (III). These compounds represent rare examples of metal complexes comprising 3,4-substituted pz derivatives as a bridging ligand and also the first crystal structures of transition-metal complexes with ligands derived from 4-nitropyrazole-3-carboxylic acid. Recently, the crystal structures of the same ligand in the neutral and mixed neutral/anionic forms have been reported. We present here the third form of this ligand, where it is present in a fully deprotonated anionic form within a salt, i.e. ammonium 4-nitropyrazole-3-carboxylate, NH 4 + ·C 4 H 2 N 3 O 4 − , (I). Single-crystal X-ray diffraction revealed that in the present complexes, the Cu II and Co II centres adopt distorted square-pyramidal and octahedral geometries, respectively. In both cases, the N , N ′, O -coordinated pz ligand shows simultaneously chelating and bridging coordination modes, leading to the formation of a nearly planar six-membered M 2 N 4 metallocycle. In all three crystal structures, the supramolecular arrangement is controlled by strong hydrogen bonds which primarily engage the carboxylate O atoms as acceptors, while the nitro group adopts the role of an acceptor only in structures with an increased number of donors, as is the case with Co II complex (III). The electrostatic potential, as a descriptor of reactivity, was also calculated in order to examine the changes in ligand electrostatic preferences upon coordination to metal ions.
T2  - Acta Crystallographica Section C: Structural Chemistry
T1  - First crystal structures of metal complexes with a 4-nitropyrazole-3-carboxylic acid ligand and the third crystal form of the ligand
VL  - 75
IS  - 3
SP  - 255
EP  - 264
DO  - 10.1107/S2053229619001244
ER  - 

@article{
author = "Jaćimović, Željko K. and Novaković, Slađana B. and Bogdanović, Goran A. and Giester, Gerald and Kosović, Milica and Libowitzky, Eugen",
year = "2019",
abstract = "Pyrazole (pz)-derived ligands can, besides exhibiting a strong coordination ability toward different metal ions, exhibit a great diversity in their coordination geometry and nuclearity, which can be achieved by varying the type and position of the pz substituents. The present study reports the synthesis and crystal structure of two binuclear complexes, namely bis(μ-4-nitro-1 H -imidazol-1-ide-5-carboxylato)-κ 3 N 1 , O : N 2 ;κ 3 N 2 : N 1 , O -bis[aqua(dimethylformamide-κ O )copper(II)], [Cu 2 (C 4 HN 3 O 4 ) 2 (C 3 H 7 NO) 2 (H 2 O) 2 ], (II), and bis(μ-4-nitro-1 H -imidazol-1-ide-5-carboxylato)-κ 2 N 1 , O : N 2 ;κ 2 N 2 : N 1 , O -bis[triaquacobalt(II)] dihydrate, [Co 2 (C 4 HN 3 O 4 ) 2 (H 2 O) 6 ]·2H 2 O, (III). These compounds represent rare examples of metal complexes comprising 3,4-substituted pz derivatives as a bridging ligand and also the first crystal structures of transition-metal complexes with ligands derived from 4-nitropyrazole-3-carboxylic acid. Recently, the crystal structures of the same ligand in the neutral and mixed neutral/anionic forms have been reported. We present here the third form of this ligand, where it is present in a fully deprotonated anionic form within a salt, i.e. ammonium 4-nitropyrazole-3-carboxylate, NH 4 + ·C 4 H 2 N 3 O 4 − , (I). Single-crystal X-ray diffraction revealed that in the present complexes, the Cu II and Co II centres adopt distorted square-pyramidal and octahedral geometries, respectively. In both cases, the N , N ′, O -coordinated pz ligand shows simultaneously chelating and bridging coordination modes, leading to the formation of a nearly planar six-membered M 2 N 4 metallocycle. In all three crystal structures, the supramolecular arrangement is controlled by strong hydrogen bonds which primarily engage the carboxylate O atoms as acceptors, while the nitro group adopts the role of an acceptor only in structures with an increased number of donors, as is the case with Co II complex (III). The electrostatic potential, as a descriptor of reactivity, was also calculated in order to examine the changes in ligand electrostatic preferences upon coordination to metal ions.",
journal = "Acta Crystallographica Section C: Structural Chemistry",
title = "First crystal structures of metal complexes with a 4-nitropyrazole-3-carboxylic acid ligand and the third crystal form of the ligand",
volume = "75",
number = "3",
pages = "255-264",
doi = "10.1107/S2053229619001244"
}

Jaćimović, Ž. K., Novaković, S. B., Bogdanović, G. A., Giester, G., Kosović, M.,& Libowitzky, E.. (2019). First crystal structures of metal complexes with a 4-nitropyrazole-3-carboxylic acid ligand and the third crystal form of the ligand. in Acta Crystallographica Section C: Structural Chemistry, 75(3), 255-264.
https://doi.org/10.1107/S2053229619001244

Jaćimović ŽK, Novaković SB, Bogdanović GA, Giester G, Kosović M, Libowitzky E. First crystal structures of metal complexes with a 4-nitropyrazole-3-carboxylic acid ligand and the third crystal form of the ligand. in Acta Crystallographica Section C: Structural Chemistry. 2019;75(3):255-264.
doi:10.1107/S2053229619001244 .

Jaćimović, Željko K., Novaković, Slađana B., Bogdanović, Goran A., Giester, Gerald, Kosović, Milica, Libowitzky, Eugen, "First crystal structures of metal complexes with a 4-nitropyrazole-3-carboxylic acid ligand and the third crystal form of the ligand" in Acta Crystallographica Section C: Structural Chemistry, 75, no. 3 (2019):255-264,
https://doi.org/10.1107/S2053229619001244 . .

TY  - JOUR
AU  - Burmudžija, Adrijana
AU  - Muškinja, Jovana
AU  - Ratković, Zoran R.
AU  - Kosanić, Marijana
AU  - Ranković, Branislav
AU  - Novaković, Slađana B.
AU  - Bogdanović, Goran A.
PY  - 2018
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1910
AB  - A series of ferrocenyl ketones were synthesized in reaction with ferrocene and corresponding substituted acryloyl chlorides, following previously described procedure. Synthesized products have conjugated enone system, which is suitable for further transformations. In a reaction with hydrazine in acidic medium (acetic acid) new pyrazoline derivatives were obtained. Their antimicrobial properties have been tested. Synthesized pyrazoline derivatives demonstrated expressed in vitro antimicrobial activity towards 12 strains of microorganisms inhibiting all tested bacteria and fungi. The most potent compound in all cases was sorbyl derivative; for bacteria activity was very close to streptomycin, and for fungi in one case the same as ketoconazole. It is established that this compound can be a new, potential antimicrobial agent with minimum inhibitory concentrations from 0.039 to 0.312 mg/mL. One of the starting compounds and two products were crystal substances, suitable for the single crystal X-ray diffraction analysis, which confirmed undoubtedly their structures. (C) 2017 Elsevier B.V. All rights reserved.
T2  - Inorganica Chimica Acta
T1  - Pyrazoline derivatives of acryloyl substituted ferrocenyl ketones: Synthesis, antimicrobial activity and structural properties
VL  - 471
SP  - 570
EP  - 576
DO  - 10.1016/j.ica.2017.11.061
ER  - 

@article{
author = "Burmudžija, Adrijana and Muškinja, Jovana and Ratković, Zoran R. and Kosanić, Marijana and Ranković, Branislav and Novaković, Slađana B. and Bogdanović, Goran A.",
year = "2018",
abstract = "A series of ferrocenyl ketones were synthesized in reaction with ferrocene and corresponding substituted acryloyl chlorides, following previously described procedure. Synthesized products have conjugated enone system, which is suitable for further transformations. In a reaction with hydrazine in acidic medium (acetic acid) new pyrazoline derivatives were obtained. Their antimicrobial properties have been tested. Synthesized pyrazoline derivatives demonstrated expressed in vitro antimicrobial activity towards 12 strains of microorganisms inhibiting all tested bacteria and fungi. The most potent compound in all cases was sorbyl derivative; for bacteria activity was very close to streptomycin, and for fungi in one case the same as ketoconazole. It is established that this compound can be a new, potential antimicrobial agent with minimum inhibitory concentrations from 0.039 to 0.312 mg/mL. One of the starting compounds and two products were crystal substances, suitable for the single crystal X-ray diffraction analysis, which confirmed undoubtedly their structures. (C) 2017 Elsevier B.V. All rights reserved.",
journal = "Inorganica Chimica Acta",
title = "Pyrazoline derivatives of acryloyl substituted ferrocenyl ketones: Synthesis, antimicrobial activity and structural properties",
volume = "471",
pages = "570-576",
doi = "10.1016/j.ica.2017.11.061"
}

Burmudžija, A., Muškinja, J., Ratković, Z. R., Kosanić, M., Ranković, B., Novaković, S. B.,& Bogdanović, G. A.. (2018). Pyrazoline derivatives of acryloyl substituted ferrocenyl ketones: Synthesis, antimicrobial activity and structural properties. in Inorganica Chimica Acta, 471, 570-576.
https://doi.org/10.1016/j.ica.2017.11.061

Burmudžija A, Muškinja J, Ratković ZR, Kosanić M, Ranković B, Novaković SB, Bogdanović GA. Pyrazoline derivatives of acryloyl substituted ferrocenyl ketones: Synthesis, antimicrobial activity and structural properties. in Inorganica Chimica Acta. 2018;471:570-576.
doi:10.1016/j.ica.2017.11.061 .

Burmudžija, Adrijana, Muškinja, Jovana, Ratković, Zoran R., Kosanić, Marijana, Ranković, Branislav, Novaković, Slađana B., Bogdanović, Goran A., "Pyrazoline derivatives of acryloyl substituted ferrocenyl ketones: Synthesis, antimicrobial activity and structural properties" in Inorganica Chimica Acta, 471 (2018):570-576,
https://doi.org/10.1016/j.ica.2017.11.061 . .

TY  - JOUR
AU  - Bogdanović, Goran A.
AU  - Ostojić, Bojana D.
AU  - Novaković, Slađana B.
PY  - 2018
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7659
AB  - Statistical analysis of data extracted from the Cambridge Structural Database (CSD) has been used to investigate the crystal structure properties of odialkoxybenzene derivatives, compounds containing two ether oxygen acceptors in ortho positions of benzene ring. It has been shown that in more than 90% of cases, the fragment has predictable geometrical characteristics where the two ether oxygens form short interatomic O center dot center dot center dot O contact (2.57 A in average), while O-substitutents take trans position, both approximately coplanar with the benzene ring. Such arrangement of oxygen acceptors produces a large and uniform area of the negative electrostatic potential suitable for multiple hydrogen bonding. The acceptor abilities of the O center dot center dot center dot O system have been investigated by the statistical CSD analysis. The ab initio estimation of the interaction energy in the dimer of o-dimethoxybenzene (DMB) and H2O, employed as a model system, is achieved via high-level electron correlation CCSD(T) calculation with the complete basis set extrapolation. The interaction energy is estimated to be 6.5 kcal/mol. The results indicate the existence of a very flat potential the region between methoxy oxygens and that DMB water is a highly flexible system. The structural role of the O center dot center dot center dot O acceptor system is particularly interesting considering its ability to form multiple hydrogen bonding
T2  - Crystal Growth and Design
T1  - Short Intramolecular O···O Contact in Some o -Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area
VL  - 18
IS  - 3
SP  - 1303
EP  - 1314
DO  - 10.1021/acs.cgd.7b00914
ER  - 

@article{
author = "Bogdanović, Goran A. and Ostojić, Bojana D. and Novaković, Slađana B.",
year = "2018",
abstract = "Statistical analysis of data extracted from the Cambridge Structural Database (CSD) has been used to investigate the crystal structure properties of odialkoxybenzene derivatives, compounds containing two ether oxygen acceptors in ortho positions of benzene ring. It has been shown that in more than 90% of cases, the fragment has predictable geometrical characteristics where the two ether oxygens form short interatomic O center dot center dot center dot O contact (2.57 A in average), while O-substitutents take trans position, both approximately coplanar with the benzene ring. Such arrangement of oxygen acceptors produces a large and uniform area of the negative electrostatic potential suitable for multiple hydrogen bonding. The acceptor abilities of the O center dot center dot center dot O system have been investigated by the statistical CSD analysis. The ab initio estimation of the interaction energy in the dimer of o-dimethoxybenzene (DMB) and H2O, employed as a model system, is achieved via high-level electron correlation CCSD(T) calculation with the complete basis set extrapolation. The interaction energy is estimated to be 6.5 kcal/mol. The results indicate the existence of a very flat potential the region between methoxy oxygens and that DMB water is a highly flexible system. The structural role of the O center dot center dot center dot O acceptor system is particularly interesting considering its ability to form multiple hydrogen bonding",
journal = "Crystal Growth and Design",
title = "Short Intramolecular O···O Contact in Some o -Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area",
volume = "18",
number = "3",
pages = "1303-1314",
doi = "10.1021/acs.cgd.7b00914"
}

Bogdanović, G. A., Ostojić, B. D.,& Novaković, S. B.. (2018). Short Intramolecular O···O Contact in Some o -Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area. in Crystal Growth and Design, 18(3), 1303-1314.
https://doi.org/10.1021/acs.cgd.7b00914

Bogdanović GA, Ostojić BD, Novaković SB. Short Intramolecular O···O Contact in Some o -Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area. in Crystal Growth and Design. 2018;18(3):1303-1314.
doi:10.1021/acs.cgd.7b00914 .

Bogdanović, Goran A., Ostojić, Bojana D., Novaković, Slađana B., "Short Intramolecular O···O Contact in Some o -Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area" in Crystal Growth and Design, 18, no. 3 (2018):1303-1314,
https://doi.org/10.1021/acs.cgd.7b00914 . .

TY  - JOUR
AU  - Simijonović, Dušica
AU  - Petrović, Zorica D.
AU  - Milovanović, Vesna M.
AU  - Petrović, Vladimir P.
AU  - Bogdanović, Goran A.
PY  - 2018
UR  - http://xlink.rsc.org/?DOI=C8RA02702A
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7682
AB  - Pyrazolyl-phthalazine-dione derivatives (PPDs) were synthetized in the ionic liquid catalyzed one-pot multicomponent reaction of acetylacetone, 2,3-dihydrophthalazine-1,4-dione, and different aldehydes in moderate to good yields. Six new PPDs were obtained, and the crystal structure of 2-acetyl-1-(4-fluorophenyl)- 3-methyl-1H-pyrazolo[1,2-b] phthalazine-5,10-dione (PPD-4) was determined. The most interesting structural features of the novel PPD-4 is the formation of a rather short intermolecular distance between the F atom of one molecule and the midpoint of the neighbouring six-membered heterocyclic ring. This interaction arranges all molecules into parallel supramolecular chains. UV-Vis spectra of all PPDs were acquired and compared to the simulated ones obtained with TD-DFT. All synthetized compounds were subjected to evaluation of their in vitro antioxidative activity using a stable DPPH radical. It was shown that PPD-7, with a catechol motive, is the most active antioxidant, while PPD-9, with two neighbouring methoxy groups to the phenolic OH, exerted a somewhat lower, but significant antioxidative potential. The results of DFT thermodynamical study are in agreement with experimental findings that PPD-7 and PPD-9 should be considered as powerful radical scavengers. In addition, the obtained theoretical results (bond dissociation and proton abstraction energies) specify SPLET as a prevailing radical scavenging mechanism in polar solvents, and HAT in solvents with lower polarity. On the other hand, the obtained reaction enthalpies for inactivation of free radicals suggest competition between HAT and SPLET mechanisms, except in the case of the (OH)-O-center dot radical in polar solvents, where HAT is labeled as prefered.
T2  - RSC Advances
T1  - A new efficient domino approach for the synthesis of pyrazolyl-phthalazine-diones. Antiradical activity of novel phenolic products
VL  - 8
IS  - 30
SP  - 16663
EP  - 16673
DO  - 10.1039/C8RA02702A
ER  - 

@article{
author = "Simijonović, Dušica and Petrović, Zorica D. and Milovanović, Vesna M. and Petrović, Vladimir P. and Bogdanović, Goran A.",
year = "2018",
abstract = "Pyrazolyl-phthalazine-dione derivatives (PPDs) were synthetized in the ionic liquid catalyzed one-pot multicomponent reaction of acetylacetone, 2,3-dihydrophthalazine-1,4-dione, and different aldehydes in moderate to good yields. Six new PPDs were obtained, and the crystal structure of 2-acetyl-1-(4-fluorophenyl)- 3-methyl-1H-pyrazolo[1,2-b] phthalazine-5,10-dione (PPD-4) was determined. The most interesting structural features of the novel PPD-4 is the formation of a rather short intermolecular distance between the F atom of one molecule and the midpoint of the neighbouring six-membered heterocyclic ring. This interaction arranges all molecules into parallel supramolecular chains. UV-Vis spectra of all PPDs were acquired and compared to the simulated ones obtained with TD-DFT. All synthetized compounds were subjected to evaluation of their in vitro antioxidative activity using a stable DPPH radical. It was shown that PPD-7, with a catechol motive, is the most active antioxidant, while PPD-9, with two neighbouring methoxy groups to the phenolic OH, exerted a somewhat lower, but significant antioxidative potential. The results of DFT thermodynamical study are in agreement with experimental findings that PPD-7 and PPD-9 should be considered as powerful radical scavengers. In addition, the obtained theoretical results (bond dissociation and proton abstraction energies) specify SPLET as a prevailing radical scavenging mechanism in polar solvents, and HAT in solvents with lower polarity. On the other hand, the obtained reaction enthalpies for inactivation of free radicals suggest competition between HAT and SPLET mechanisms, except in the case of the (OH)-O-center dot radical in polar solvents, where HAT is labeled as prefered.",
journal = "RSC Advances",
title = "A new efficient domino approach for the synthesis of pyrazolyl-phthalazine-diones. Antiradical activity of novel phenolic products",
volume = "8",
number = "30",
pages = "16663-16673",
doi = "10.1039/C8RA02702A"
}

Simijonović, D., Petrović, Z. D., Milovanović, V. M., Petrović, V. P.,& Bogdanović, G. A.. (2018). A new efficient domino approach for the synthesis of pyrazolyl-phthalazine-diones. Antiradical activity of novel phenolic products. in RSC Advances, 8(30), 16663-16673.
https://doi.org/10.1039/C8RA02702A

Simijonović D, Petrović ZD, Milovanović VM, Petrović VP, Bogdanović GA. A new efficient domino approach for the synthesis of pyrazolyl-phthalazine-diones. Antiradical activity of novel phenolic products. in RSC Advances. 2018;8(30):16663-16673.
doi:10.1039/C8RA02702A .

Simijonović, Dušica, Petrović, Zorica D., Milovanović, Vesna M., Petrović, Vladimir P., Bogdanović, Goran A., "A new efficient domino approach for the synthesis of pyrazolyl-phthalazine-diones. Antiradical activity of novel phenolic products" in RSC Advances, 8, no. 30 (2018):16663-16673,
https://doi.org/10.1039/C8RA02702A . .

TY  - JOUR
AU  - Bogdanović, Goran A.
AU  - Ostojić, Bojana
AU  - Novaković, Slađana B.
PY  - 2018
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9896
AB  - Statistical analysis of data extracted from the Cambridge Structural Database (CSD) has been used to investigate the crystal structure properties of odialkoxybenzene derivatives, compounds containing two ether oxygen acceptors in ortho positions of benzene ring. It has been shown that in more than 90% of cases, the fragment has predictable geometrical characteristics where the two ether oxygens form short interatomic O center dot center dot center dot O contact (2.57 A in average), while O-substitutents take trans position, both approximately coplanar with the benzene ring. Such arrangement of oxygen acceptors produces a large and uniform area of the negative electrostatic potential suitable for multiple hydrogen bonding. The acceptor abilities of the O center dot center dot center dot O system have been investigated by the statistical CSD analysis. The ab initio estimation of the interaction energy in the dimer of o-dimethoxybenzene (DMB) and H2O, employed as a model system, is achieved via high-level electron correlation CCSD(T) calculation with the complete basis set extrapolation. The interaction energy is estimated to be 6.5 kcal/mol. The results indicate the existence of a very flat potential the region between methoxy oxygens and that DMB water is a highly flexible system. The structural role of the O center dot center dot center dot O acceptor system is particularly interesting considering its ability to form multiple hydrogen bonding
T2  - Crystal Growth and Design
T1  - Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area
VL  - 18
IS  - 3
SP  - 1303
EP  - 1314
DO  - 10.1021/acs.cgd.7b00914
ER  - 

@article{
author = "Bogdanović, Goran A. and Ostojić, Bojana and Novaković, Slađana B.",
year = "2018",
abstract = "Statistical analysis of data extracted from the Cambridge Structural Database (CSD) has been used to investigate the crystal structure properties of odialkoxybenzene derivatives, compounds containing two ether oxygen acceptors in ortho positions of benzene ring. It has been shown that in more than 90% of cases, the fragment has predictable geometrical characteristics where the two ether oxygens form short interatomic O center dot center dot center dot O contact (2.57 A in average), while O-substitutents take trans position, both approximately coplanar with the benzene ring. Such arrangement of oxygen acceptors produces a large and uniform area of the negative electrostatic potential suitable for multiple hydrogen bonding. The acceptor abilities of the O center dot center dot center dot O system have been investigated by the statistical CSD analysis. The ab initio estimation of the interaction energy in the dimer of o-dimethoxybenzene (DMB) and H2O, employed as a model system, is achieved via high-level electron correlation CCSD(T) calculation with the complete basis set extrapolation. The interaction energy is estimated to be 6.5 kcal/mol. The results indicate the existence of a very flat potential the region between methoxy oxygens and that DMB water is a highly flexible system. The structural role of the O center dot center dot center dot O acceptor system is particularly interesting considering its ability to form multiple hydrogen bonding",
journal = "Crystal Growth and Design",
title = "Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area",
volume = "18",
number = "3",
pages = "1303-1314",
doi = "10.1021/acs.cgd.7b00914"
}

Bogdanović, G. A., Ostojić, B.,& Novaković, S. B.. (2018). Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area. in Crystal Growth and Design, 18(3), 1303-1314.
https://doi.org/10.1021/acs.cgd.7b00914

Bogdanović GA, Ostojić B, Novaković SB. Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area. in Crystal Growth and Design. 2018;18(3):1303-1314.
doi:10.1021/acs.cgd.7b00914 .

Bogdanović, Goran A., Ostojić, Bojana, Novaković, Slađana B., "Short Intramolecular O···O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area" in Crystal Growth and Design, 18, no. 3 (2018):1303-1314,
https://doi.org/10.1021/acs.cgd.7b00914 . .

TY  - JOUR
AU  - Jaćimović, Željko K.
AU  - Kosović, Milica
AU  - Bogdanović, Goran A.
AU  - Novaković, Slađana B.
AU  - Giester, Gerald
AU  - Bigovie, Miljan
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1639
AB  - C13H10F3N3O4, triclinic, P (1) over bar (no. 2), a = 7.0524(14) angstrom, b = 7.8044(16) angstrom, c = 12.954(3) angstrom, alpha = 97.93(3)degrees, beta = 96.29(3)degrees, gamma = 100.11(3)degrees, V = 688.6(3) angstrom(3), Z = 2, R-gt(F) = 0.0478, wR(ref)(F-2) = 0.1140, T = 200 K.
T2  - Zeitschrift fur Kristallographie = New Crystal Structures
T1  - The crystal structure of ethyl 1-(4-nitropheny)-5-(trifluoromethy)-1H-pyrazole-4-carboxylate, C13H10F3N3O4
VL  - 232
IS  - 4
SP  - 651
EP  - 653
DO  - 10.1515/ncrs-2016-0393
ER  - 

@article{
author = "Jaćimović, Željko K. and Kosović, Milica and Bogdanović, Goran A. and Novaković, Slađana B. and Giester, Gerald and Bigovie, Miljan",
year = "2017",
abstract = "C13H10F3N3O4, triclinic, P (1) over bar (no. 2), a = 7.0524(14) angstrom, b = 7.8044(16) angstrom, c = 12.954(3) angstrom, alpha = 97.93(3)degrees, beta = 96.29(3)degrees, gamma = 100.11(3)degrees, V = 688.6(3) angstrom(3), Z = 2, R-gt(F) = 0.0478, wR(ref)(F-2) = 0.1140, T = 200 K.",
journal = "Zeitschrift fur Kristallographie = New Crystal Structures",
title = "The crystal structure of ethyl 1-(4-nitropheny)-5-(trifluoromethy)-1H-pyrazole-4-carboxylate, C13H10F3N3O4",
volume = "232",
number = "4",
pages = "651-653",
doi = "10.1515/ncrs-2016-0393"
}

Jaćimović, Ž. K., Kosović, M., Bogdanović, G. A., Novaković, S. B., Giester, G.,& Bigovie, M.. (2017). The crystal structure of ethyl 1-(4-nitropheny)-5-(trifluoromethy)-1H-pyrazole-4-carboxylate, C13H10F3N3O4. in Zeitschrift fur Kristallographie = New Crystal Structures, 232(4), 651-653.
https://doi.org/10.1515/ncrs-2016-0393

Jaćimović ŽK, Kosović M, Bogdanović GA, Novaković SB, Giester G, Bigovie M. The crystal structure of ethyl 1-(4-nitropheny)-5-(trifluoromethy)-1H-pyrazole-4-carboxylate, C13H10F3N3O4. in Zeitschrift fur Kristallographie = New Crystal Structures. 2017;232(4):651-653.
doi:10.1515/ncrs-2016-0393 .

Jaćimović, Željko K., Kosović, Milica, Bogdanović, Goran A., Novaković, Slađana B., Giester, Gerald, Bigovie, Miljan, "The crystal structure of ethyl 1-(4-nitropheny)-5-(trifluoromethy)-1H-pyrazole-4-carboxylate, C13H10F3N3O4" in Zeitschrift fur Kristallographie = New Crystal Structures, 232, no. 4 (2017):651-653,
https://doi.org/10.1515/ncrs-2016-0393 . .

TY  - JOUR
AU  - Jaćimović, Željko K.
AU  - Kosović, Milica
AU  - Novaković, Slađana B.
AU  - Bogdanović, Goran A.
AU  - Giester, Gerald
AU  - Kastratović, Vlatko
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1602
AB  - C9H7BrN2O, triclinic, C2/c (no. 15), a = 16.255(3) angstrom, b = 4.4119(9) angstrom, c = 25.923(5) angstrom, beta = 107.99(3)degrees, V = 1768.2(7) angstrom(3), Z = 8, R-gt(F) = 0.0450, wR(ref)(F-2) = 0.0960, T= 150 K.
T2  - Zeitschrift fur Kristallographie = New Crystal Structures
T1  - Crystal structure of 4-bromo-2-(1H-pyrazol-3-yl)phenol, C9H7BrN2O
VL  - 232
IS  - 3
SP  - 507
EP  - 509
DO  - 10.1515/ncrs-2016-0392
ER  - 

@article{
author = "Jaćimović, Željko K. and Kosović, Milica and Novaković, Slađana B. and Bogdanović, Goran A. and Giester, Gerald and Kastratović, Vlatko",
year = "2017",
abstract = "C9H7BrN2O, triclinic, C2/c (no. 15), a = 16.255(3) angstrom, b = 4.4119(9) angstrom, c = 25.923(5) angstrom, beta = 107.99(3)degrees, V = 1768.2(7) angstrom(3), Z = 8, R-gt(F) = 0.0450, wR(ref)(F-2) = 0.0960, T= 150 K.",
journal = "Zeitschrift fur Kristallographie = New Crystal Structures",
title = "Crystal structure of 4-bromo-2-(1H-pyrazol-3-yl)phenol, C9H7BrN2O",
volume = "232",
number = "3",
pages = "507-509",
doi = "10.1515/ncrs-2016-0392"
}

Jaćimović, Ž. K., Kosović, M., Novaković, S. B., Bogdanović, G. A., Giester, G.,& Kastratović, V.. (2017). Crystal structure of 4-bromo-2-(1H-pyrazol-3-yl)phenol, C9H7BrN2O. in Zeitschrift fur Kristallographie = New Crystal Structures, 232(3), 507-509.
https://doi.org/10.1515/ncrs-2016-0392

Jaćimović ŽK, Kosović M, Novaković SB, Bogdanović GA, Giester G, Kastratović V. Crystal structure of 4-bromo-2-(1H-pyrazol-3-yl)phenol, C9H7BrN2O. in Zeitschrift fur Kristallographie = New Crystal Structures. 2017;232(3):507-509.
doi:10.1515/ncrs-2016-0392 .

Jaćimović, Željko K., Kosović, Milica, Novaković, Slađana B., Bogdanović, Goran A., Giester, Gerald, Kastratović, Vlatko, "Crystal structure of 4-bromo-2-(1H-pyrazol-3-yl)phenol, C9H7BrN2O" in Zeitschrift fur Kristallographie = New Crystal Structures, 232, no. 3 (2017):507-509,
https://doi.org/10.1515/ncrs-2016-0392 . .

TY  - JOUR
AU  - Francuski, Bojana M.
AU  - Novaković, Slađana B.
AU  - Francuski, Đorđe D.
AU  - Bogdanović, Goran A.
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1601
AB  - Charge density distribution in 2-pyridineformamide N(4)-methylthiosemicarbazone (TSC4) has been determined using high-resolution X-ray diffraction data (100 K) and Hansen-Coppens multipole formalism. The results are interpreted in terms of Baders quantum theory of atoms in molecules (QTAIM), electrostatic potential analysis, and theoretical calculations (CRYSTAL09). The study highlights the molecular diSsimilarity at the electronic level. The N-H center dot center dot center dot S interactions have a dominant role in Stabilization of the TSC4 crystal Structure. As each of the four S acceptors simultaneously engages in several interactions, the focus of study is on the lone pairs electron density of these acceptors which is particularly able to adjust to the various spatial distributions of the interacting donor groups. The main structural feature of TSC4 is the formation of specific N-H center dot center dot center dot S bonded dimers between two pairs of independent molecules. These dimers are the main building block in the orkstal structure, and with the two additional N-H center dot center dot center dot S contacts they represent a significant enhancement of a typical R-2(2)(8) dirtier synthon which dominates among the thioureido-based crystal structures. Two TSC4 dimers are structurally very similar and exhibit considerable cohesive energy (-20.8 and 21.4 kcal/mol). This: type of dimer is the only structural motif that is common for S acceptors of all four independent molecules.
T2  - Crystal Growth and Design
T1  - Charge Density Analysis of 2-Pyridineformamide N(4)-Methylthiosemicarbazone (Z =4): Role of an Enhanced N-H center dot center dot center dot S Thioureido Dimer
VL  - 17
IS  - 6
SP  - 2993
EP  - 3004
DO  - 10.1021/acs.cgd.6b01620
ER  - 

@article{
author = "Francuski, Bojana M. and Novaković, Slađana B. and Francuski, Đorđe D. and Bogdanović, Goran A.",
year = "2017",
abstract = "Charge density distribution in 2-pyridineformamide N(4)-methylthiosemicarbazone (TSC4) has been determined using high-resolution X-ray diffraction data (100 K) and Hansen-Coppens multipole formalism. The results are interpreted in terms of Baders quantum theory of atoms in molecules (QTAIM), electrostatic potential analysis, and theoretical calculations (CRYSTAL09). The study highlights the molecular diSsimilarity at the electronic level. The N-H center dot center dot center dot S interactions have a dominant role in Stabilization of the TSC4 crystal Structure. As each of the four S acceptors simultaneously engages in several interactions, the focus of study is on the lone pairs electron density of these acceptors which is particularly able to adjust to the various spatial distributions of the interacting donor groups. The main structural feature of TSC4 is the formation of specific N-H center dot center dot center dot S bonded dimers between two pairs of independent molecules. These dimers are the main building block in the orkstal structure, and with the two additional N-H center dot center dot center dot S contacts they represent a significant enhancement of a typical R-2(2)(8) dirtier synthon which dominates among the thioureido-based crystal structures. Two TSC4 dimers are structurally very similar and exhibit considerable cohesive energy (-20.8 and 21.4 kcal/mol). This: type of dimer is the only structural motif that is common for S acceptors of all four independent molecules.",
journal = "Crystal Growth and Design",
title = "Charge Density Analysis of 2-Pyridineformamide N(4)-Methylthiosemicarbazone (Z =4): Role of an Enhanced N-H center dot center dot center dot S Thioureido Dimer",
volume = "17",
number = "6",
pages = "2993-3004",
doi = "10.1021/acs.cgd.6b01620"
}

Francuski, B. M., Novaković, S. B., Francuski, Đ. D.,& Bogdanović, G. A.. (2017). Charge Density Analysis of 2-Pyridineformamide N(4)-Methylthiosemicarbazone (Z =4): Role of an Enhanced N-H center dot center dot center dot S Thioureido Dimer. in Crystal Growth and Design, 17(6), 2993-3004.
https://doi.org/10.1021/acs.cgd.6b01620

Francuski BM, Novaković SB, Francuski ĐD, Bogdanović GA. Charge Density Analysis of 2-Pyridineformamide N(4)-Methylthiosemicarbazone (Z =4): Role of an Enhanced N-H center dot center dot center dot S Thioureido Dimer. in Crystal Growth and Design. 2017;17(6):2993-3004.
doi:10.1021/acs.cgd.6b01620 .

Francuski, Bojana M., Novaković, Slađana B., Francuski, Đorđe D., Bogdanović, Goran A., "Charge Density Analysis of 2-Pyridineformamide N(4)-Methylthiosemicarbazone (Z =4): Role of an Enhanced N-H center dot center dot center dot S Thioureido Dimer" in Crystal Growth and Design, 17, no. 6 (2017):2993-3004,
https://doi.org/10.1021/acs.cgd.6b01620 . .

TY  - JOUR
AU  - Jaćimović, Željko K.
AU  - Giester, Gerald
AU  - Kosović, Milica
AU  - Bogdanović, Goran A.
AU  - Novaković, Slađana B.
AU  - Leovac, Vukadin M.
AU  - Latinović, Nedeljko
AU  - Hollo, Berta Barta
AU  - Szecsenyi, Katalin Meszaros
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1428
AB  - New nickel(II) and copper(II) coordination compounds were synthesized by the reaction of N-(benzyloxycarbonyl)-1H-pyrazole-1-carboxamidine ligand (HL) with Ni(II) and Cu(II) acetate in methanolic solution. The crystal and molecular structures of the complexes as well as those of the ligand were determined by single-crystal X-ray structure analysis. The octahedral surrounding around the metal centers in the isostructural complexes [ML2(MeOH)(2)], M = Ni(II), Cu(II), MeOH = methanol, is established by the bidentate coordination of two ligand molecules through the pyrazole nitrogen and the deprotonated nitrogen atom of the carboxamidine group along with the oxygen atoms from two MeOH molecules. Despite that the molecular structure of the complexes was determined by X-ray structure analysis, in the FT-IR spectra of the compounds the characteristic bands for MeOH were missing. By coupled TG-MS measurements, it was found that compounds during the transport and storage exchanged MeOH by water molecules. The amount of the water was calculated on the basis of thermogravimetric data. The antifungal activity of the compounds was tested against fungi Ph. viticola and B. dothidea and compared to that of a commercial fungicide. Depending on the fungi and on the structure, the compounds showed different, but somewhat lower activity than the commercial fungicide.
T2  - Journal of Thermal Analysis and Calorimetry
T1  - Pyrazole-type complexes with Ni(II) and Cu(II) Solvent exchange reactions in coordination compounds
VL  - 127
IS  - 2
SP  - 1501
EP  - 1509
DO  - 10.1007/s10973-016-5549-9
ER  - 

@article{
author = "Jaćimović, Željko K. and Giester, Gerald and Kosović, Milica and Bogdanović, Goran A. and Novaković, Slađana B. and Leovac, Vukadin M. and Latinović, Nedeljko and Hollo, Berta Barta and Szecsenyi, Katalin Meszaros",
year = "2017",
abstract = "New nickel(II) and copper(II) coordination compounds were synthesized by the reaction of N-(benzyloxycarbonyl)-1H-pyrazole-1-carboxamidine ligand (HL) with Ni(II) and Cu(II) acetate in methanolic solution. The crystal and molecular structures of the complexes as well as those of the ligand were determined by single-crystal X-ray structure analysis. The octahedral surrounding around the metal centers in the isostructural complexes [ML2(MeOH)(2)], M = Ni(II), Cu(II), MeOH = methanol, is established by the bidentate coordination of two ligand molecules through the pyrazole nitrogen and the deprotonated nitrogen atom of the carboxamidine group along with the oxygen atoms from two MeOH molecules. Despite that the molecular structure of the complexes was determined by X-ray structure analysis, in the FT-IR spectra of the compounds the characteristic bands for MeOH were missing. By coupled TG-MS measurements, it was found that compounds during the transport and storage exchanged MeOH by water molecules. The amount of the water was calculated on the basis of thermogravimetric data. The antifungal activity of the compounds was tested against fungi Ph. viticola and B. dothidea and compared to that of a commercial fungicide. Depending on the fungi and on the structure, the compounds showed different, but somewhat lower activity than the commercial fungicide.",
journal = "Journal of Thermal Analysis and Calorimetry",
title = "Pyrazole-type complexes with Ni(II) and Cu(II) Solvent exchange reactions in coordination compounds",
volume = "127",
number = "2",
pages = "1501-1509",
doi = "10.1007/s10973-016-5549-9"
}

Jaćimović, Ž. K., Giester, G., Kosović, M., Bogdanović, G. A., Novaković, S. B., Leovac, V. M., Latinović, N., Hollo, B. B.,& Szecsenyi, K. M.. (2017). Pyrazole-type complexes with Ni(II) and Cu(II) Solvent exchange reactions in coordination compounds. in Journal of Thermal Analysis and Calorimetry, 127(2), 1501-1509.
https://doi.org/10.1007/s10973-016-5549-9

Jaćimović ŽK, Giester G, Kosović M, Bogdanović GA, Novaković SB, Leovac VM, Latinović N, Hollo BB, Szecsenyi KM. Pyrazole-type complexes with Ni(II) and Cu(II) Solvent exchange reactions in coordination compounds. in Journal of Thermal Analysis and Calorimetry. 2017;127(2):1501-1509.
doi:10.1007/s10973-016-5549-9 .

Jaćimović, Željko K., Giester, Gerald, Kosović, Milica, Bogdanović, Goran A., Novaković, Slađana B., Leovac, Vukadin M., Latinović, Nedeljko, Hollo, Berta Barta, Szecsenyi, Katalin Meszaros, "Pyrazole-type complexes with Ni(II) and Cu(II) Solvent exchange reactions in coordination compounds" in Journal of Thermal Analysis and Calorimetry, 127, no. 2 (2017):1501-1509,
https://doi.org/10.1007/s10973-016-5549-9 . .

TY  - JOUR
AU  - Muškinja, Jovana
AU  - Burmudžija, Adrijana
AU  - Ratković, Zoran R.
AU  - Ranković, Branislav
AU  - Kosanić, Marijana
AU  - Bogdanović, Goran A.
AU  - Novaković, Slađana B.
PY  - 2016
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1268
AB  - O-alkylated vanillin derivatives 2a-f and acetylferrocene react under Claisen-Schmidt conditions, resulting in good-to-high yields of the corresponding ferrocene chalcones 3a-f. None of the resultant compounds 3b-f has been previously described in the literature. All synthesized compounds were characterized by spectral and physical data, whereas two of them, 1-ferrocenyl-3-(4-ethoxy-3-methoxyphenyl)-prop-2-en-1-one (3b) and 1-ferrocenyl-3-(4-buthoxy-3-methoxy-phenyl)-prop-2-en-1-one (3e), were crystalline substances, suitable for single-crystal X-ray analysis, which confirmed undoubtedly their structures. Chalcones 3a-f were tested for their biological activity and demonstrated relatively good in vitro antimicrobial activity towards different strains of bacteria and fungi. The best antibacterial activity is expressed by compounds 3b and 3c, while compound 3d shows the best antifungal activity.
T2  - Medicinal Chemistry Research
T1  - Ferrocenyl chalcones with O-alkylated vanillins: synthesis, spectral characterization, microbiological evaluation, and single-crystal X-ray analysis
VL  - 25
IS  - 9
SP  - 1744
EP  - 1753
DO  - 10.1007/s00044-016-1609-8
ER  - 

@article{
author = "Muškinja, Jovana and Burmudžija, Adrijana and Ratković, Zoran R. and Ranković, Branislav and Kosanić, Marijana and Bogdanović, Goran A. and Novaković, Slađana B.",
year = "2016",
abstract = "O-alkylated vanillin derivatives 2a-f and acetylferrocene react under Claisen-Schmidt conditions, resulting in good-to-high yields of the corresponding ferrocene chalcones 3a-f. None of the resultant compounds 3b-f has been previously described in the literature. All synthesized compounds were characterized by spectral and physical data, whereas two of them, 1-ferrocenyl-3-(4-ethoxy-3-methoxyphenyl)-prop-2-en-1-one (3b) and 1-ferrocenyl-3-(4-buthoxy-3-methoxy-phenyl)-prop-2-en-1-one (3e), were crystalline substances, suitable for single-crystal X-ray analysis, which confirmed undoubtedly their structures. Chalcones 3a-f were tested for their biological activity and demonstrated relatively good in vitro antimicrobial activity towards different strains of bacteria and fungi. The best antibacterial activity is expressed by compounds 3b and 3c, while compound 3d shows the best antifungal activity.",
journal = "Medicinal Chemistry Research",
title = "Ferrocenyl chalcones with O-alkylated vanillins: synthesis, spectral characterization, microbiological evaluation, and single-crystal X-ray analysis",
volume = "25",
number = "9",
pages = "1744-1753",
doi = "10.1007/s00044-016-1609-8"
}

Muškinja, J., Burmudžija, A., Ratković, Z. R., Ranković, B., Kosanić, M., Bogdanović, G. A.,& Novaković, S. B.. (2016). Ferrocenyl chalcones with O-alkylated vanillins: synthesis, spectral characterization, microbiological evaluation, and single-crystal X-ray analysis. in Medicinal Chemistry Research, 25(9), 1744-1753.
https://doi.org/10.1007/s00044-016-1609-8

Muškinja J, Burmudžija A, Ratković ZR, Ranković B, Kosanić M, Bogdanović GA, Novaković SB. Ferrocenyl chalcones with O-alkylated vanillins: synthesis, spectral characterization, microbiological evaluation, and single-crystal X-ray analysis. in Medicinal Chemistry Research. 2016;25(9):1744-1753.
doi:10.1007/s00044-016-1609-8 .

Muškinja, Jovana, Burmudžija, Adrijana, Ratković, Zoran R., Ranković, Branislav, Kosanić, Marijana, Bogdanović, Goran A., Novaković, Slađana B., "Ferrocenyl chalcones with O-alkylated vanillins: synthesis, spectral characterization, microbiological evaluation, and single-crystal X-ray analysis" in Medicinal Chemistry Research, 25, no. 9 (2016):1744-1753,
https://doi.org/10.1007/s00044-016-1609-8 . .

TY  - JOUR
AU  - Kosović, Milica
AU  - Jovanović, Snežana
AU  - Bogdanović, Goran A.
AU  - Giester, Gerald
AU  - Jacimovic, Zeljko
AU  - Bugarčić, Živadin D.
AU  - Petrović, Biljana
PY  - 2016
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1253
AB  - Substitution reactions of [Pt(terpy)Cl](+) (terpy=2,2;6,2-terpyridine), [Pt(bpma)Cl](+) (bpma=bis(2-pyridylmethyl)amine), [Pt(dien)Cl](+) (dien=diethylenetriamine or 1,5-diamino-3-azapentane) and [Pt(tpdm)Cl](+) (tpdm=tripyridinedimethane) with nitrogen donor heterocyclic molecules, such as 3-amino-4-iodo-pyrazole (pzI), 5-amino-4-bromo-3-methyl-pyrazole (pzBr) and imidazole (Im), were studied in aqueous 0.10M NaClO4 in the presence of 10mM NaCl using variable-temperature UV-vis spectrophotometry. The second-order rate constants k(2) indicate decrease in reactivity in the order [Pt(terpy)Cl](+) GT [Pt(bpma)Cl](+) GT [Pt(tpdm)Cl](+) GT [Pt(dien)Cl](+). The most reactive nucleophile among the heterocyclic compounds is imidazole, while pzI shows slightly higher reactivity than pzBr. Activation parameters were also determined and the negative values for entropies of activation, S, support an associative mode of substitution for all substitution processes. Crystal structure of [Pt(bpma)(pzBr)]Cl(2)2H(2)O was determined by single-crystal X-ray analysis. The coordination geometry of the complex is distorted square-planar while the bond distance Pt-N2(pzBr) is longer than the other three Pt-N distances.
T2  - Journal of Coordination Chemistry
T1  - Kinetics and mechanism of the substitution reactions of some monofunctional Pt(II) complexes with heterocyclic nitrogen donor molecules. Crystal structure of [Pt(bpma)(pzBr)]Cl-2 center dot 2H(2)O
VL  - 69
IS  - 19
SP  - 2819
EP  - 2831
DO  - 10.1080/00958972.2016.1224336
ER  - 

@article{
author = "Kosović, Milica and Jovanović, Snežana and Bogdanović, Goran A. and Giester, Gerald and Jacimovic, Zeljko and Bugarčić, Živadin D. and Petrović, Biljana",
year = "2016",
abstract = "Substitution reactions of [Pt(terpy)Cl](+) (terpy=2,2;6,2-terpyridine), [Pt(bpma)Cl](+) (bpma=bis(2-pyridylmethyl)amine), [Pt(dien)Cl](+) (dien=diethylenetriamine or 1,5-diamino-3-azapentane) and [Pt(tpdm)Cl](+) (tpdm=tripyridinedimethane) with nitrogen donor heterocyclic molecules, such as 3-amino-4-iodo-pyrazole (pzI), 5-amino-4-bromo-3-methyl-pyrazole (pzBr) and imidazole (Im), were studied in aqueous 0.10M NaClO4 in the presence of 10mM NaCl using variable-temperature UV-vis spectrophotometry. The second-order rate constants k(2) indicate decrease in reactivity in the order [Pt(terpy)Cl](+) GT [Pt(bpma)Cl](+) GT [Pt(tpdm)Cl](+) GT [Pt(dien)Cl](+). The most reactive nucleophile among the heterocyclic compounds is imidazole, while pzI shows slightly higher reactivity than pzBr. Activation parameters were also determined and the negative values for entropies of activation, S, support an associative mode of substitution for all substitution processes. Crystal structure of [Pt(bpma)(pzBr)]Cl(2)2H(2)O was determined by single-crystal X-ray analysis. The coordination geometry of the complex is distorted square-planar while the bond distance Pt-N2(pzBr) is longer than the other three Pt-N distances.",
journal = "Journal of Coordination Chemistry",
title = "Kinetics and mechanism of the substitution reactions of some monofunctional Pt(II) complexes with heterocyclic nitrogen donor molecules. Crystal structure of [Pt(bpma)(pzBr)]Cl-2 center dot 2H(2)O",
volume = "69",
number = "19",
pages = "2819-2831",
doi = "10.1080/00958972.2016.1224336"
}

Kosović, M., Jovanović, S., Bogdanović, G. A., Giester, G., Jacimovic, Z., Bugarčić, Ž. D.,& Petrović, B.. (2016). Kinetics and mechanism of the substitution reactions of some monofunctional Pt(II) complexes with heterocyclic nitrogen donor molecules. Crystal structure of [Pt(bpma)(pzBr)]Cl-2 center dot 2H(2)O. in Journal of Coordination Chemistry, 69(19), 2819-2831.
https://doi.org/10.1080/00958972.2016.1224336

Kosović M, Jovanović S, Bogdanović GA, Giester G, Jacimovic Z, Bugarčić ŽD, Petrović B. Kinetics and mechanism of the substitution reactions of some monofunctional Pt(II) complexes with heterocyclic nitrogen donor molecules. Crystal structure of [Pt(bpma)(pzBr)]Cl-2 center dot 2H(2)O. in Journal of Coordination Chemistry. 2016;69(19):2819-2831.
doi:10.1080/00958972.2016.1224336 .

Kosović, Milica, Jovanović, Snežana, Bogdanović, Goran A., Giester, Gerald, Jacimovic, Zeljko, Bugarčić, Živadin D., Petrović, Biljana, "Kinetics and mechanism of the substitution reactions of some monofunctional Pt(II) complexes with heterocyclic nitrogen donor molecules. Crystal structure of [Pt(bpma)(pzBr)]Cl-2 center dot 2H(2)O" in Journal of Coordination Chemistry, 69, no. 19 (2016):2819-2831,
https://doi.org/10.1080/00958972.2016.1224336 . .

TY  - JOUR
AU  - Buhl, Hannes
AU  - Verlinden, Kathrin
AU  - Ganter, Christian
AU  - Novaković, Slađana B.
AU  - Bogdanović, Goran A.
PY  - 2016
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1248
AB  - High-resolution X-ray diffraction data and Hansen-Coppens multipole formalism have been used to obtain the charge density distribution in two selenium adducts with the N-heterocyclic carbenes 1,3-dimesitylimidazolidin-2-ylidene (1) and 1,3-dimesityl-4,5-dioxoimidazolidin-2-ylidene (2). Application of Baders quantum theory of atoms in molecules and calculation of the atomic charges by integration of the experimental electron density over the atomic basins showed that the main electrostatic difference between the Se adducts is in the significantly different accumulation of electron density in their C-(carbene)-Se fragments (-0.10 vs. + 0.30 e in 1 and 2). Deformation electron density features along the C-Se bond and topological values at the bond critical point indicate that this bond has pi character in both compounds but it is more pronounced in the case of 2. This is in agreement with stronger C-N bonds and a larger N-C-N angle in 1. The experimental charge density distribution also clearly indicates the important role of the N-mesityl substituent as an electron-donating group, which increases the electron density in the imidazole ring thus contributing to the electronic stabilization of the carbene C atom. Because the N-mesityl substituents donate similar amounts of electron density in both molecules (0.75 and 0.64 e in 1 and 2), it was concluded that the decisively different electronic properties of the two NHCs have to be attributed to their different backbone structures.
T2  - European Journal of Inorganic Chemistry
T1  - Electrostatic Properties of N-Heterocyclic Carbenes Obtained by Experimental Charge-Density Analysis of Two Selenium Adducts
IS  - 21
SP  - 3389
EP  - 3395
DO  - 10.1002/ejic.201600292
ER  - 

@article{
author = "Buhl, Hannes and Verlinden, Kathrin and Ganter, Christian and Novaković, Slađana B. and Bogdanović, Goran A.",
year = "2016",
abstract = "High-resolution X-ray diffraction data and Hansen-Coppens multipole formalism have been used to obtain the charge density distribution in two selenium adducts with the N-heterocyclic carbenes 1,3-dimesitylimidazolidin-2-ylidene (1) and 1,3-dimesityl-4,5-dioxoimidazolidin-2-ylidene (2). Application of Baders quantum theory of atoms in molecules and calculation of the atomic charges by integration of the experimental electron density over the atomic basins showed that the main electrostatic difference between the Se adducts is in the significantly different accumulation of electron density in their C-(carbene)-Se fragments (-0.10 vs. + 0.30 e in 1 and 2). Deformation electron density features along the C-Se bond and topological values at the bond critical point indicate that this bond has pi character in both compounds but it is more pronounced in the case of 2. This is in agreement with stronger C-N bonds and a larger N-C-N angle in 1. The experimental charge density distribution also clearly indicates the important role of the N-mesityl substituent as an electron-donating group, which increases the electron density in the imidazole ring thus contributing to the electronic stabilization of the carbene C atom. Because the N-mesityl substituents donate similar amounts of electron density in both molecules (0.75 and 0.64 e in 1 and 2), it was concluded that the decisively different electronic properties of the two NHCs have to be attributed to their different backbone structures.",
journal = "European Journal of Inorganic Chemistry",
title = "Electrostatic Properties of N-Heterocyclic Carbenes Obtained by Experimental Charge-Density Analysis of Two Selenium Adducts",
number = "21",
pages = "3389-3395",
doi = "10.1002/ejic.201600292"
}

Buhl, H., Verlinden, K., Ganter, C., Novaković, S. B.,& Bogdanović, G. A.. (2016). Electrostatic Properties of N-Heterocyclic Carbenes Obtained by Experimental Charge-Density Analysis of Two Selenium Adducts. in European Journal of Inorganic Chemistry(21), 3389-3395.
https://doi.org/10.1002/ejic.201600292

Buhl H, Verlinden K, Ganter C, Novaković SB, Bogdanović GA. Electrostatic Properties of N-Heterocyclic Carbenes Obtained by Experimental Charge-Density Analysis of Two Selenium Adducts. in European Journal of Inorganic Chemistry. 2016;(21):3389-3395.
doi:10.1002/ejic.201600292 .

Buhl, Hannes, Verlinden, Kathrin, Ganter, Christian, Novaković, Slađana B., Bogdanović, Goran A., "Electrostatic Properties of N-Heterocyclic Carbenes Obtained by Experimental Charge-Density Analysis of Two Selenium Adducts" in European Journal of Inorganic Chemistry, no. 21 (2016):3389-3395,
https://doi.org/10.1002/ejic.201600292 . .

TY  - JOUR
AU  - Ratković, Zoran R.
AU  - Muškinja, Jovana
AU  - Burmudžija, Adrijana
AU  - Ranković, Branislav
AU  - Kosanić, Marijana
AU  - Bogdanović, Goran A.
AU  - Marković-Simović, Bojana
AU  - Nikolić, Aleksandar
AU  - Arsenijević, Nebojša N.
AU  - Đorđević, Snežana
AU  - Vukićević, Rastko D.
PY  - 2016
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1127
AB  - A small series of 1-acetyl-5-aryl-4,5-dihydro-1H-pyrazoles (aryl = 4-hydroxy-3-methoxyphenyl and 4-alkoxy-3-methoxyphenyl) was prepared, starting from 4-(4-hydroxy-3-methoxyphenyl)-3-buten-2-one, dehydrozingerone, and its alkyl derivatives. Their in vitro cytotoxic activity against some cancer cell lines was tested, showing significant anticancer activity. All the new compounds were well characterized by IR, H-1, C-13 NMR and ESI-MS spectroscopy and physical data, whereas structures of two of them were determined by single crystal X-ray analysis. (C) 2016 Elsevier B.V. All rights reserved.
T2  - Journal of Molecular Structure
T1  - Dehydrozingerone based 1-acetyl-5-aryl-4,5-dihydro-1H-pyrazoles: Synthesis, characterization and anticancer activity
VL  - 1109
SP  - 82
EP  - 88
DO  - 10.1016/j.molstruc.2015.12.079
ER  - 

@article{
author = "Ratković, Zoran R. and Muškinja, Jovana and Burmudžija, Adrijana and Ranković, Branislav and Kosanić, Marijana and Bogdanović, Goran A. and Marković-Simović, Bojana and Nikolić, Aleksandar and Arsenijević, Nebojša N. and Đorđević, Snežana and Vukićević, Rastko D.",
year = "2016",
abstract = "A small series of 1-acetyl-5-aryl-4,5-dihydro-1H-pyrazoles (aryl = 4-hydroxy-3-methoxyphenyl and 4-alkoxy-3-methoxyphenyl) was prepared, starting from 4-(4-hydroxy-3-methoxyphenyl)-3-buten-2-one, dehydrozingerone, and its alkyl derivatives. Their in vitro cytotoxic activity against some cancer cell lines was tested, showing significant anticancer activity. All the new compounds were well characterized by IR, H-1, C-13 NMR and ESI-MS spectroscopy and physical data, whereas structures of two of them were determined by single crystal X-ray analysis. (C) 2016 Elsevier B.V. All rights reserved.",
journal = "Journal of Molecular Structure",
title = "Dehydrozingerone based 1-acetyl-5-aryl-4,5-dihydro-1H-pyrazoles: Synthesis, characterization and anticancer activity",
volume = "1109",
pages = "82-88",
doi = "10.1016/j.molstruc.2015.12.079"
}

Ratković, Z. R., Muškinja, J., Burmudžija, A., Ranković, B., Kosanić, M., Bogdanović, G. A., Marković-Simović, B., Nikolić, A., Arsenijević, N. N., Đorđević, S.,& Vukićević, R. D.. (2016). Dehydrozingerone based 1-acetyl-5-aryl-4,5-dihydro-1H-pyrazoles: Synthesis, characterization and anticancer activity. in Journal of Molecular Structure, 1109, 82-88.
https://doi.org/10.1016/j.molstruc.2015.12.079

Ratković ZR, Muškinja J, Burmudžija A, Ranković B, Kosanić M, Bogdanović GA, Marković-Simović B, Nikolić A, Arsenijević NN, Đorđević S, Vukićević RD. Dehydrozingerone based 1-acetyl-5-aryl-4,5-dihydro-1H-pyrazoles: Synthesis, characterization and anticancer activity. in Journal of Molecular Structure. 2016;1109:82-88.
doi:10.1016/j.molstruc.2015.12.079 .

Ratković, Zoran R., Muškinja, Jovana, Burmudžija, Adrijana, Ranković, Branislav, Kosanić, Marijana, Bogdanović, Goran A., Marković-Simović, Bojana, Nikolić, Aleksandar, Arsenijević, Nebojša N., Đorđević, Snežana, Vukićević, Rastko D., "Dehydrozingerone based 1-acetyl-5-aryl-4,5-dihydro-1H-pyrazoles: Synthesis, characterization and anticancer activity" in Journal of Molecular Structure, 1109 (2016):82-88,
https://doi.org/10.1016/j.molstruc.2015.12.079 . .

TY  - JOUR
AU  - Hollo, Berta Barta
AU  - Szecsenyi, Katalin Meszaros
AU  - Deli, Maria
AU  - Kiss, Lorand
AU  - Kallay-Menyhard, Alfred
AU  - Zivkovic-Radovanovic, Vukosava
AU  - Tomić, Zoran D.
PY  - 2016
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1184
AB  - Synthetic paths toward the two polymorphs of a monohydrate, one anhydrous polymorph of 1-carboxamidino-5-hydroxy-3-methylpyrazole (hcmp) and two polymorphs of zinc complexes containing hcmp ligand are presented. By choosing ions which are not part of the final product, it is possible to direct the synthesis toward the particular polymorph. In all three modifications of hcmp, the same hydrogen bonding motif appears, leading to formation of similar molecular chains. Differences arise due to different modes of chain aggregation and the presence of solvent water. Analysis of the crystal packing and the energetic features of hcmp polymorphs is made using the PIXEL model. The thermal decomposition processes are examined using differential scanning calorimetry and thermogravimetry. Analysis of crystal packing in the two polymorphs of zinc complex suggests the key role of the hydrogen bonding capacity of the aqua ligand for the appearance of the two polymorphic forms. In both polymorphs of zinc complex, stacking interactions have an important role. However, the enhanced hydrogen bonding capacity of the aqua ligand influences the formation of multistacking arrangement.
T2  - Structural Chemistry
T1  - Anion-/cation-directed reaction routes to polymorphic forms of a pyrazole-type ligand and its coordination compounds with zinc. Key structural differences between polymorphs
VL  - 27
IS  - 4
SP  - 1121
EP  - 1133
DO  - 10.1007/s11224-015-0734-1
ER  - 

@article{
author = "Hollo, Berta Barta and Szecsenyi, Katalin Meszaros and Deli, Maria and Kiss, Lorand and Kallay-Menyhard, Alfred and Zivkovic-Radovanovic, Vukosava and Tomić, Zoran D.",
year = "2016",
abstract = "Synthetic paths toward the two polymorphs of a monohydrate, one anhydrous polymorph of 1-carboxamidino-5-hydroxy-3-methylpyrazole (hcmp) and two polymorphs of zinc complexes containing hcmp ligand are presented. By choosing ions which are not part of the final product, it is possible to direct the synthesis toward the particular polymorph. In all three modifications of hcmp, the same hydrogen bonding motif appears, leading to formation of similar molecular chains. Differences arise due to different modes of chain aggregation and the presence of solvent water. Analysis of the crystal packing and the energetic features of hcmp polymorphs is made using the PIXEL model. The thermal decomposition processes are examined using differential scanning calorimetry and thermogravimetry. Analysis of crystal packing in the two polymorphs of zinc complex suggests the key role of the hydrogen bonding capacity of the aqua ligand for the appearance of the two polymorphic forms. In both polymorphs of zinc complex, stacking interactions have an important role. However, the enhanced hydrogen bonding capacity of the aqua ligand influences the formation of multistacking arrangement.",
journal = "Structural Chemistry",
title = "Anion-/cation-directed reaction routes to polymorphic forms of a pyrazole-type ligand and its coordination compounds with zinc. Key structural differences between polymorphs",
volume = "27",
number = "4",
pages = "1121-1133",
doi = "10.1007/s11224-015-0734-1"
}

Hollo, B. B., Szecsenyi, K. M., Deli, M., Kiss, L., Kallay-Menyhard, A., Zivkovic-Radovanovic, V.,& Tomić, Z. D.. (2016). Anion-/cation-directed reaction routes to polymorphic forms of a pyrazole-type ligand and its coordination compounds with zinc. Key structural differences between polymorphs. in Structural Chemistry, 27(4), 1121-1133.
https://doi.org/10.1007/s11224-015-0734-1

Hollo BB, Szecsenyi KM, Deli M, Kiss L, Kallay-Menyhard A, Zivkovic-Radovanovic V, Tomić ZD. Anion-/cation-directed reaction routes to polymorphic forms of a pyrazole-type ligand and its coordination compounds with zinc. Key structural differences between polymorphs. in Structural Chemistry. 2016;27(4):1121-1133.
doi:10.1007/s11224-015-0734-1 .

Hollo, Berta Barta, Szecsenyi, Katalin Meszaros, Deli, Maria, Kiss, Lorand, Kallay-Menyhard, Alfred, Zivkovic-Radovanovic, Vukosava, Tomić, Zoran D., "Anion-/cation-directed reaction routes to polymorphic forms of a pyrazole-type ligand and its coordination compounds with zinc. Key structural differences between polymorphs" in Structural Chemistry, 27, no. 4 (2016):1121-1133,
https://doi.org/10.1007/s11224-015-0734-1 . .

TY  - JOUR
AU  - Hollo, B. Barta
AU  - Magyari, J.
AU  - Armaković, Sanja J.
AU  - Bogdanović, Goran A.
AU  - Rodic, M. V.
AU  - Armaković, Sanja J.
AU  - Molnar, J.
AU  - Spengler, G.
AU  - Leovac, Vukadin M.
AU  - Szecsenyi, K. Meszaros
PY  - 2016
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7115
AB  - A new hydrazone-type ligand with a five N-donor set and its coordination compounds with Co(III), Ni(II), Cu(II) and Zn(II) metal centres were synthesized. The crystal and molecular structure of the Co(III) complex was determined by X-ray structural analysis. All the compounds were characterized by elemental analysis, molar conductivity and FT-IR spectral data. The cobalt(III) compound is a neutral binuclear complex formed by coordination of two, doubly deprotonated ligand anions as bridges between the Co(III) centres. The metal centres are additionally connected by a peroxido bridge, which was observed for the first time in Co(III) complexes with similar ligands. The other coordination compounds are mononuclear complexes wherein only one doubly deprotonated ligand is coordinated to the central ion in a tetradentate fashion. The structures were theoretically investigated employing density functional theory (DFT) calculations with B3LYP exchange-correlation functional and LACV3P+(d,p) basis sets for the coordination compounds and 6-31+G(d,p) basis set for the ligand. Molecular electrostatic potential (MEP) and average local ionization energy (ALIE) surfaces were calculated to study the reactive properties of the compounds. The thermal behaviour of the compounds was determined by simultaneous thermogravimetric-differential scanning calorimetric (TG-DSC) measurements and the results were correlated to the proposed structures and to calculated MEP/ALIE surfaces. The compounds were tested in vitro for antiproliferative effects on parental (L5178Y) mouse T-cell lymphoma cells, on L5178Y transfected with pHa ABCB1/A retrovirus and for reversal of multidrug resistance (MDR) in tumor cells by flow cytometry. The preliminary measurements showed that the cobalt(III) compound was an effective inhibitor of the ABC transporter PGP drug efflux pump. The ligand was somewhat less effective, the zinc complex had a moderate inhibition activity, whereas the nickel(II) and copper(II) compounds were inactive.
T2  - New Journal of Chemistry
T1  - Coordination compounds of a hydrazone derivative with Co(III), Ni(II), Cu(II) and Zn(II): synthesis, characterization, reactivity assessment and biological evaluation
VL  - 40
IS  - 7
SP  - 5885
EP  - 5895
DO  - 10.1039/c6nj00560h
ER  - 

@article{
author = "Hollo, B. Barta and Magyari, J. and Armaković, Sanja J. and Bogdanović, Goran A. and Rodic, M. V. and Armaković, Sanja J. and Molnar, J. and Spengler, G. and Leovac, Vukadin M. and Szecsenyi, K. Meszaros",
year = "2016",
abstract = "A new hydrazone-type ligand with a five N-donor set and its coordination compounds with Co(III), Ni(II), Cu(II) and Zn(II) metal centres were synthesized. The crystal and molecular structure of the Co(III) complex was determined by X-ray structural analysis. All the compounds were characterized by elemental analysis, molar conductivity and FT-IR spectral data. The cobalt(III) compound is a neutral binuclear complex formed by coordination of two, doubly deprotonated ligand anions as bridges between the Co(III) centres. The metal centres are additionally connected by a peroxido bridge, which was observed for the first time in Co(III) complexes with similar ligands. The other coordination compounds are mononuclear complexes wherein only one doubly deprotonated ligand is coordinated to the central ion in a tetradentate fashion. The structures were theoretically investigated employing density functional theory (DFT) calculations with B3LYP exchange-correlation functional and LACV3P+(d,p) basis sets for the coordination compounds and 6-31+G(d,p) basis set for the ligand. Molecular electrostatic potential (MEP) and average local ionization energy (ALIE) surfaces were calculated to study the reactive properties of the compounds. The thermal behaviour of the compounds was determined by simultaneous thermogravimetric-differential scanning calorimetric (TG-DSC) measurements and the results were correlated to the proposed structures and to calculated MEP/ALIE surfaces. The compounds were tested in vitro for antiproliferative effects on parental (L5178Y) mouse T-cell lymphoma cells, on L5178Y transfected with pHa ABCB1/A retrovirus and for reversal of multidrug resistance (MDR) in tumor cells by flow cytometry. The preliminary measurements showed that the cobalt(III) compound was an effective inhibitor of the ABC transporter PGP drug efflux pump. The ligand was somewhat less effective, the zinc complex had a moderate inhibition activity, whereas the nickel(II) and copper(II) compounds were inactive.",
journal = "New Journal of Chemistry",
title = "Coordination compounds of a hydrazone derivative with Co(III), Ni(II), Cu(II) and Zn(II): synthesis, characterization, reactivity assessment and biological evaluation",
volume = "40",
number = "7",
pages = "5885-5895",
doi = "10.1039/c6nj00560h"
}

Hollo, B. B., Magyari, J., Armaković, S. J., Bogdanović, G. A., Rodic, M. V., Armaković, S. J., Molnar, J., Spengler, G., Leovac, V. M.,& Szecsenyi, K. M.. (2016). Coordination compounds of a hydrazone derivative with Co(III), Ni(II), Cu(II) and Zn(II): synthesis, characterization, reactivity assessment and biological evaluation. in New Journal of Chemistry, 40(7), 5885-5895.
https://doi.org/10.1039/c6nj00560h

Hollo BB, Magyari J, Armaković SJ, Bogdanović GA, Rodic MV, Armaković SJ, Molnar J, Spengler G, Leovac VM, Szecsenyi KM. Coordination compounds of a hydrazone derivative with Co(III), Ni(II), Cu(II) and Zn(II): synthesis, characterization, reactivity assessment and biological evaluation. in New Journal of Chemistry. 2016;40(7):5885-5895.
doi:10.1039/c6nj00560h .

Hollo, B. Barta, Magyari, J., Armaković, Sanja J., Bogdanović, Goran A., Rodic, M. V., Armaković, Sanja J., Molnar, J., Spengler, G., Leovac, Vukadin M., Szecsenyi, K. Meszaros, "Coordination compounds of a hydrazone derivative with Co(III), Ni(II), Cu(II) and Zn(II): synthesis, characterization, reactivity assessment and biological evaluation" in New Journal of Chemistry, 40, no. 7 (2016):5885-5895,
https://doi.org/10.1039/c6nj00560h . .

TY  - JOUR
AU  - Francuski, Bojana M.
AU  - Novaković, Slađana B.
AU  - Ostojić, Bojana D.
AU  - Francuski, Đorđe D.
AU  - Bogdanović, Goran A.
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/671
AB  - Theoretical charge density analysis of the thioureido based compound 4-methyl-3-thiosemicarbazide (MeTSC) is used in this study with the aim to provide additional insight into electronic features of the thioureido sulfur acceptor and the corresponding D-H...S hydrogen bonding (D=N, C). The present work is motivated by our earlier experimental charge density study on the same compound that pointed out to a great flexibility of the thioureido S acceptor and its ability to adjust the lone pair electron density to the donor groups in simultaneous hydrogen bonding. Through the additional theoretical approach we were able to single out different fragments of MeTSC crystal and to carefully follow the changes in electron density properties of the S acceptors belonging to: isolated MeTSC monomers (i.e. two crystallographically independent molecules), eight D-H...S bonded dimers and MeTSC molecules placed in full crystal environment, where each S atom engages in four hydrogen bonds. Deformation density of the sulfurs lone electron pair, topological properties of D-H...S interactions and electrostatic potential are here examined in order to comprehend the mutual influence and potential cooperative effects of the four simultaneously formed interactions to each of the S acceptors. The hydrogen bonding involving thioureido S acceptor is also investigated in terms of the energetic properties of the eight real MeTSC dimers existing in the crystal structure, and additional systems MeTSC/MeOH and acetone/MeOH. The latter systems are designed with the purpose of direct comparison and ranking of interactions involving thioureido S to those involving more conventional, carbonyl O acceptor. Energetic features were thoroughly studied through electrostatic interactions energies (XD2006), cohesive energies (CRYSTAL09) and ab initio approach employing the coupled-cluster single S and doubles augmented by a perturbational correction for connected triple excitations (CCSD(T)) method. (C) 2015 Elsevier B.V. All rights reserved.
T2  - Computational and Theoretical Chemistry
T1  - Electronic features and hydrogen bonding capacity of the sulfur acceptor in thioureido-based compounds. Part 2. Further insight by theoretical charge density study
VL  - 1067
SP  - 93
EP  - 102
DO  - 10.1016/j.comptc.2015.05.024
ER  - 

@article{
author = "Francuski, Bojana M. and Novaković, Slađana B. and Ostojić, Bojana D. and Francuski, Đorđe D. and Bogdanović, Goran A.",
year = "2015",
abstract = "Theoretical charge density analysis of the thioureido based compound 4-methyl-3-thiosemicarbazide (MeTSC) is used in this study with the aim to provide additional insight into electronic features of the thioureido sulfur acceptor and the corresponding D-H...S hydrogen bonding (D=N, C). The present work is motivated by our earlier experimental charge density study on the same compound that pointed out to a great flexibility of the thioureido S acceptor and its ability to adjust the lone pair electron density to the donor groups in simultaneous hydrogen bonding. Through the additional theoretical approach we were able to single out different fragments of MeTSC crystal and to carefully follow the changes in electron density properties of the S acceptors belonging to: isolated MeTSC monomers (i.e. two crystallographically independent molecules), eight D-H...S bonded dimers and MeTSC molecules placed in full crystal environment, where each S atom engages in four hydrogen bonds. Deformation density of the sulfurs lone electron pair, topological properties of D-H...S interactions and electrostatic potential are here examined in order to comprehend the mutual influence and potential cooperative effects of the four simultaneously formed interactions to each of the S acceptors. The hydrogen bonding involving thioureido S acceptor is also investigated in terms of the energetic properties of the eight real MeTSC dimers existing in the crystal structure, and additional systems MeTSC/MeOH and acetone/MeOH. The latter systems are designed with the purpose of direct comparison and ranking of interactions involving thioureido S to those involving more conventional, carbonyl O acceptor. Energetic features were thoroughly studied through electrostatic interactions energies (XD2006), cohesive energies (CRYSTAL09) and ab initio approach employing the coupled-cluster single S and doubles augmented by a perturbational correction for connected triple excitations (CCSD(T)) method. (C) 2015 Elsevier B.V. All rights reserved.",
journal = "Computational and Theoretical Chemistry",
title = "Electronic features and hydrogen bonding capacity of the sulfur acceptor in thioureido-based compounds. Part 2. Further insight by theoretical charge density study",
volume = "1067",
pages = "93-102",
doi = "10.1016/j.comptc.2015.05.024"
}

Francuski, B. M., Novaković, S. B., Ostojić, B. D., Francuski, Đ. D.,& Bogdanović, G. A.. (2015). Electronic features and hydrogen bonding capacity of the sulfur acceptor in thioureido-based compounds. Part 2. Further insight by theoretical charge density study. in Computational and Theoretical Chemistry, 1067, 93-102.
https://doi.org/10.1016/j.comptc.2015.05.024

Francuski BM, Novaković SB, Ostojić BD, Francuski ĐD, Bogdanović GA. Electronic features and hydrogen bonding capacity of the sulfur acceptor in thioureido-based compounds. Part 2. Further insight by theoretical charge density study. in Computational and Theoretical Chemistry. 2015;1067:93-102.
doi:10.1016/j.comptc.2015.05.024 .

Francuski, Bojana M., Novaković, Slađana B., Ostojić, Bojana D., Francuski, Đorđe D., Bogdanović, Goran A., "Electronic features and hydrogen bonding capacity of the sulfur acceptor in thioureido-based compounds. Part 2. Further insight by theoretical charge density study" in Computational and Theoretical Chemistry, 1067 (2015):93-102,
https://doi.org/10.1016/j.comptc.2015.05.024 . .

TY  - JOUR
AU  - Mijajlović, Marina Ž.
AU  - Nikolić, Miloš V.
AU  - Jevtić, Verica V.
AU  - Ratković, Zoran R.
AU  - Marković-Simović, Bojana
AU  - Volarevic, Vladislav
AU  - Arsenijević, Nebojša N.
AU  - Novaković, Slađana B.
AU  - Bogdanović, Goran A.
AU  - Trifunović, Srećko R.
AU  - Radić, Gordana P.
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/497
AB  - The spectroscopically predicted structure of the obtained bis(S-butyl-thiosalicylate)palladium(II) complex, [Pd(S-bu-thiosal)(2)], was confirmed by an X-ray structural study. The asymmetric unit of [Pd(S-bu-thiosal)(2)] consists of neutral complex molecules, where the Pd(II) ion is placed in a cis-square-planar coordination environment formed by O and S atoms of two deprotonated S-butyl-thiosalicylic acid ligands. The cytotoxic effects of the S-alkyl (R = benzyl (L1), methyl (L2), ethyl (L3), propyl (L4) and butyl (L5)) derivatives of thiosalicylic acid and the corresponding palladium(II) complexes are reported here. The analysis of cancer cell viability showed that all the tested complexes are cytotoxic to human colon carcinoma cells (HCT-116 and CaCo-2) and human lung carcinoma epithelial cells (A549). The antitumor activities of the above mentioned Pd(II) complexes are higher in comparison to the corresponding ligands. (C) 2015 Elsevier Ltd. All rights reserved.
T2  - Polyhedron
T1  - Cytotoxicity of palladium(II) complexes with some alkyl derivates of thiosalicylic acid. Crystal structure of the bis(S-butyl-thiosalicylate)palladium(II) complex, [Pd(S-bu-thiosal)(2)]
VL  - 90
SP  - 34
EP  - 40
DO  - 10.1016/j.poly.2015.01.041
ER  - 

@article{
author = "Mijajlović, Marina Ž. and Nikolić, Miloš V. and Jevtić, Verica V. and Ratković, Zoran R. and Marković-Simović, Bojana and Volarevic, Vladislav and Arsenijević, Nebojša N. and Novaković, Slađana B. and Bogdanović, Goran A. and Trifunović, Srećko R. and Radić, Gordana P.",
year = "2015",
abstract = "The spectroscopically predicted structure of the obtained bis(S-butyl-thiosalicylate)palladium(II) complex, [Pd(S-bu-thiosal)(2)], was confirmed by an X-ray structural study. The asymmetric unit of [Pd(S-bu-thiosal)(2)] consists of neutral complex molecules, where the Pd(II) ion is placed in a cis-square-planar coordination environment formed by O and S atoms of two deprotonated S-butyl-thiosalicylic acid ligands. The cytotoxic effects of the S-alkyl (R = benzyl (L1), methyl (L2), ethyl (L3), propyl (L4) and butyl (L5)) derivatives of thiosalicylic acid and the corresponding palladium(II) complexes are reported here. The analysis of cancer cell viability showed that all the tested complexes are cytotoxic to human colon carcinoma cells (HCT-116 and CaCo-2) and human lung carcinoma epithelial cells (A549). The antitumor activities of the above mentioned Pd(II) complexes are higher in comparison to the corresponding ligands. (C) 2015 Elsevier Ltd. All rights reserved.",
journal = "Polyhedron",
title = "Cytotoxicity of palladium(II) complexes with some alkyl derivates of thiosalicylic acid. Crystal structure of the bis(S-butyl-thiosalicylate)palladium(II) complex, [Pd(S-bu-thiosal)(2)]",
volume = "90",
pages = "34-40",
doi = "10.1016/j.poly.2015.01.041"
}

Mijajlović, M. Ž., Nikolić, M. V., Jevtić, V. V., Ratković, Z. R., Marković-Simović, B., Volarevic, V., Arsenijević, N. N., Novaković, S. B., Bogdanović, G. A., Trifunović, S. R.,& Radić, G. P.. (2015). Cytotoxicity of palladium(II) complexes with some alkyl derivates of thiosalicylic acid. Crystal structure of the bis(S-butyl-thiosalicylate)palladium(II) complex, [Pd(S-bu-thiosal)(2)]. in Polyhedron, 90, 34-40.
https://doi.org/10.1016/j.poly.2015.01.041

Mijajlović MŽ, Nikolić MV, Jevtić VV, Ratković ZR, Marković-Simović B, Volarevic V, Arsenijević NN, Novaković SB, Bogdanović GA, Trifunović SR, Radić GP. Cytotoxicity of palladium(II) complexes with some alkyl derivates of thiosalicylic acid. Crystal structure of the bis(S-butyl-thiosalicylate)palladium(II) complex, [Pd(S-bu-thiosal)(2)]. in Polyhedron. 2015;90:34-40.
doi:10.1016/j.poly.2015.01.041 .

Mijajlović, Marina Ž., Nikolić, Miloš V., Jevtić, Verica V., Ratković, Zoran R., Marković-Simović, Bojana, Volarevic, Vladislav, Arsenijević, Nebojša N., Novaković, Slađana B., Bogdanović, Goran A., Trifunović, Srećko R., Radić, Gordana P., "Cytotoxicity of palladium(II) complexes with some alkyl derivates of thiosalicylic acid. Crystal structure of the bis(S-butyl-thiosalicylate)palladium(II) complex, [Pd(S-bu-thiosal)(2)]" in Polyhedron, 90 (2015):34-40,
https://doi.org/10.1016/j.poly.2015.01.041 . .

TY  - JOUR
AU  - Novaković, Slađana B.
AU  - Bogdanović, Goran A.
AU  - Heering, Christian
AU  - Makhloufi, Gamall
AU  - Francuski, Đorđe D.
AU  - Janiak, Christoph
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/452
AB  - The electron-density distribution in a prototypical porous coordination polymer ZIF-8 has been obtained in an approach combining high-resolution X-ray diffraction data and Invariom refinement. In addition, the periodic quantum-chemical calculation has been used to describe the theoretical density features of ZIF-8 in the same geometry (m1) and also in a high-pressure form of ZIF-8 (m2) characterized by conformational change with respect to the methylimidazolate linker. A thorough comparison of the electronic and electrostatic properties in two limiting structural forms of ZIF-8 proposes additional aspects on diffusion and adsorption processes occurring within the framework. The dimensions of the four-membered (FM) and six-membered (SM) apertures of the beta cage are reliably determined from the total electron-density distribution. The analysis shows that FM in m2 becomes competitive in size to the SM aperture and should be considered for the diffusion of small molecules and cations. Baders topological analysis (quantum theory of atoms in molecules) shows similar properties of both ZIF-8 forms. On the other hand, analysis of their electrostatic properties reveals tremendous differences. The study suggests exceptional electrostatic flexibility of the ZIF-8 framework, where small conformational changes lead to a significantly different electrostatic potential (EP) distribution, a feature that could be important for the function and dynamics of the ZIF-8 framework. The cavity surface in m1 contains 38 distinct regions with moderately positive, negative, or neutral EP and weakly positive EP in the cavity volume. In contrast to m1, the m2 form displays only two regions of different EP, with the positive one taking the whole cavity surface and the strong negative one localized entirely in the FM apertures. The EP in the cavity volume is also more positive than that in m1. A pronounced influence of the linker reorientation on the EP of the ZIF-8 forms is related to the high symmetry of the system and to an amplification of the electrostatic properties by cooperative effects of the proximally arranged structural fragments.
T2  - Inorganic Chemistry
T1  - Charge-Density Distribution and Electrostatic Flexibility of ZIF-8 Based on High-Resolution X-ray Diffraction Data and Periodic Calculations
VL  - 54
IS  - 6
SP  - 2660
EP  - 2670
DO  - 10.1021/ic5028256
ER  - 

@article{
author = "Novaković, Slađana B. and Bogdanović, Goran A. and Heering, Christian and Makhloufi, Gamall and Francuski, Đorđe D. and Janiak, Christoph",
year = "2015",
abstract = "The electron-density distribution in a prototypical porous coordination polymer ZIF-8 has been obtained in an approach combining high-resolution X-ray diffraction data and Invariom refinement. In addition, the periodic quantum-chemical calculation has been used to describe the theoretical density features of ZIF-8 in the same geometry (m1) and also in a high-pressure form of ZIF-8 (m2) characterized by conformational change with respect to the methylimidazolate linker. A thorough comparison of the electronic and electrostatic properties in two limiting structural forms of ZIF-8 proposes additional aspects on diffusion and adsorption processes occurring within the framework. The dimensions of the four-membered (FM) and six-membered (SM) apertures of the beta cage are reliably determined from the total electron-density distribution. The analysis shows that FM in m2 becomes competitive in size to the SM aperture and should be considered for the diffusion of small molecules and cations. Baders topological analysis (quantum theory of atoms in molecules) shows similar properties of both ZIF-8 forms. On the other hand, analysis of their electrostatic properties reveals tremendous differences. The study suggests exceptional electrostatic flexibility of the ZIF-8 framework, where small conformational changes lead to a significantly different electrostatic potential (EP) distribution, a feature that could be important for the function and dynamics of the ZIF-8 framework. The cavity surface in m1 contains 38 distinct regions with moderately positive, negative, or neutral EP and weakly positive EP in the cavity volume. In contrast to m1, the m2 form displays only two regions of different EP, with the positive one taking the whole cavity surface and the strong negative one localized entirely in the FM apertures. The EP in the cavity volume is also more positive than that in m1. A pronounced influence of the linker reorientation on the EP of the ZIF-8 forms is related to the high symmetry of the system and to an amplification of the electrostatic properties by cooperative effects of the proximally arranged structural fragments.",
journal = "Inorganic Chemistry",
title = "Charge-Density Distribution and Electrostatic Flexibility of ZIF-8 Based on High-Resolution X-ray Diffraction Data and Periodic Calculations",
volume = "54",
number = "6",
pages = "2660-2670",
doi = "10.1021/ic5028256"
}

Novaković, S. B., Bogdanović, G. A., Heering, C., Makhloufi, G., Francuski, Đ. D.,& Janiak, C.. (2015). Charge-Density Distribution and Electrostatic Flexibility of ZIF-8 Based on High-Resolution X-ray Diffraction Data and Periodic Calculations. in Inorganic Chemistry, 54(6), 2660-2670.
https://doi.org/10.1021/ic5028256

Novaković SB, Bogdanović GA, Heering C, Makhloufi G, Francuski ĐD, Janiak C. Charge-Density Distribution and Electrostatic Flexibility of ZIF-8 Based on High-Resolution X-ray Diffraction Data and Periodic Calculations. in Inorganic Chemistry. 2015;54(6):2660-2670.
doi:10.1021/ic5028256 .

Novaković, Slađana B., Bogdanović, Goran A., Heering, Christian, Makhloufi, Gamall, Francuski, Đorđe D., Janiak, Christoph, "Charge-Density Distribution and Electrostatic Flexibility of ZIF-8 Based on High-Resolution X-ray Diffraction Data and Periodic Calculations" in Inorganic Chemistry, 54, no. 6 (2015):2660-2670,
https://doi.org/10.1021/ic5028256 . .

TY  - JOUR
AU  - Ivkovic, Sonja A.
AU  - Vojinović-Ješić, Ljiljana S.
AU  - Leovac, Vukadin M.
AU  - Rodić, Marko V.
AU  - Novaković, Slađana B.
AU  - Bogdanović, Goran A.
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/360
AB  - A novel pyridoxal thiosemicarbazone (PLTSC) compound, exhibiting ligating properties, of the formula PLTSC center dot HCl center dot 2H(2)O (1) was synthesized and characterized by X-ray analysis. The PLTSC ligand 1 displays significantly different conformation in comparison to the five previously reported compounds of this type. The structural properties of six PLTSC ligands in different conformations were compared in order to establish the structural differences and understand the factors that facilitate particular conformations. The analysis indicated great structural flexibility of the PLTSC ligands. The PLTSC ligand 1 is essentially a planar molecule with the r.m.s deviation of all non-H atoms equal to 0.06 angstrom. Consequently, the molecules of 1 form a layered three-dimensional structure which is stabilized by a variety of hydrogen bonds: O-H center dot center dot center dot O, O-H center dot center dot center dot N, O-H center dot center dot center dot Cl, O-H center dot center dot center dot S, N-H center dot center dot center dot O, N-H center dot center dot center dot N, N-H center dot center dot center dot Cl, N-H center dot center dot center dot S. In addition, the crystal structure of the Fe(III) complex with the ligand 1 of the formula [Fe(PLTSC)Cl-2(H2O)]Cl was resolved by single-crystal X-ray analysis and structural properties of this octahedral complex were discussed and compared to those of uncoordinated PLTSC ligand.
T2  - Structural Chemistry
T1  - Transition metal complexes with thiosemicarbazide-based ligands. Part 61. Comparative analysis of structural properties of the pyridoxal thiosemicarbazone ligands. Crystal structure of PLTSC center dot HCl center dot 2H(2)O and its complex [Fe(PLTSC)Cl-2(H2O)]Cl
VL  - 26
IS  - 1
SP  - 269
EP  - 277
DO  - 10.1007/s11224-014-0491-6
ER  - 

@article{
author = "Ivkovic, Sonja A. and Vojinović-Ješić, Ljiljana S. and Leovac, Vukadin M. and Rodić, Marko V. and Novaković, Slađana B. and Bogdanović, Goran A.",
year = "2015",
abstract = "A novel pyridoxal thiosemicarbazone (PLTSC) compound, exhibiting ligating properties, of the formula PLTSC center dot HCl center dot 2H(2)O (1) was synthesized and characterized by X-ray analysis. The PLTSC ligand 1 displays significantly different conformation in comparison to the five previously reported compounds of this type. The structural properties of six PLTSC ligands in different conformations were compared in order to establish the structural differences and understand the factors that facilitate particular conformations. The analysis indicated great structural flexibility of the PLTSC ligands. The PLTSC ligand 1 is essentially a planar molecule with the r.m.s deviation of all non-H atoms equal to 0.06 angstrom. Consequently, the molecules of 1 form a layered three-dimensional structure which is stabilized by a variety of hydrogen bonds: O-H center dot center dot center dot O, O-H center dot center dot center dot N, O-H center dot center dot center dot Cl, O-H center dot center dot center dot S, N-H center dot center dot center dot O, N-H center dot center dot center dot N, N-H center dot center dot center dot Cl, N-H center dot center dot center dot S. In addition, the crystal structure of the Fe(III) complex with the ligand 1 of the formula [Fe(PLTSC)Cl-2(H2O)]Cl was resolved by single-crystal X-ray analysis and structural properties of this octahedral complex were discussed and compared to those of uncoordinated PLTSC ligand.",
journal = "Structural Chemistry",
title = "Transition metal complexes with thiosemicarbazide-based ligands. Part 61. Comparative analysis of structural properties of the pyridoxal thiosemicarbazone ligands. Crystal structure of PLTSC center dot HCl center dot 2H(2)O and its complex [Fe(PLTSC)Cl-2(H2O)]Cl",
volume = "26",
number = "1",
pages = "269-277",
doi = "10.1007/s11224-014-0491-6"
}

Ivkovic, S. A., Vojinović-Ješić, L. S., Leovac, V. M., Rodić, M. V., Novaković, S. B.,& Bogdanović, G. A.. (2015). Transition metal complexes with thiosemicarbazide-based ligands. Part 61. Comparative analysis of structural properties of the pyridoxal thiosemicarbazone ligands. Crystal structure of PLTSC center dot HCl center dot 2H(2)O and its complex [Fe(PLTSC)Cl-2(H2O)]Cl. in Structural Chemistry, 26(1), 269-277.
https://doi.org/10.1007/s11224-014-0491-6

Ivkovic SA, Vojinović-Ješić LS, Leovac VM, Rodić MV, Novaković SB, Bogdanović GA. Transition metal complexes with thiosemicarbazide-based ligands. Part 61. Comparative analysis of structural properties of the pyridoxal thiosemicarbazone ligands. Crystal structure of PLTSC center dot HCl center dot 2H(2)O and its complex [Fe(PLTSC)Cl-2(H2O)]Cl. in Structural Chemistry. 2015;26(1):269-277.
doi:10.1007/s11224-014-0491-6 .

Ivkovic, Sonja A., Vojinović-Ješić, Ljiljana S., Leovac, Vukadin M., Rodić, Marko V., Novaković, Slađana B., Bogdanović, Goran A., "Transition metal complexes with thiosemicarbazide-based ligands. Part 61. Comparative analysis of structural properties of the pyridoxal thiosemicarbazone ligands. Crystal structure of PLTSC center dot HCl center dot 2H(2)O and its complex [Fe(PLTSC)Cl-2(H2O)]Cl" in Structural Chemistry, 26, no. 1 (2015):269-277,
https://doi.org/10.1007/s11224-014-0491-6 . .

TY  - JOUR
AU  - Dobričić, Vladimir
AU  - Francuski, Bojana M.
AU  - Jaćević, Vesna
AU  - Rodić, Marko V.
AU  - Vladimirov, Sote
AU  - Čudina, Olivera
AU  - Francuski, Đorđe D.
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/866
AB  - The L-phenylalanine methyl ester derivative of dexamethasone-derived cortienic acid (DF) was synthesized and its crystal structure characterized by the X-ray diffraction method. The crystal system is orthorhombic with space group P2(1)2(1)2(1) and cell constants a = 8.2969(3) angstrom, b = 18.9358(8) angstrom, c = 20.0904(6) angstrom, V = 3156.4(2) angstrom(3) and Z = 4. Ring A of the steroid nucleus and phenyl ring in the 17 beta-side chain are almost planar. Rings B and C have a slightly distorted chair conformation, whereas ring D has an envelope conformation. The packing of DF is characterized by a network of intermolecular hydrogen bonds involving the O4 atom from one side of the steroid nucleus and O1 and F1 atoms from the other side as hydrogen bond acceptors. Apart from the intermolecular hydrogen bonds in the crystal packing, there are also numerous intramolecular hydrogen bonds of the N-H center dot center dot center dot O, C-H center dot center dot center dot O and C-H center dot center dot center dot F type. The local anti-inflammatory activity of DF was evaluated using the croton oil-induced ear oedema test. This derivative achieved maximal inhibition of ear oedema at significantly lower concentration in comparison with dexamethasone.
T2  - Journal of the Serbian Chemical Society
T1  - Synthesis, crystal structure and local anti-inflammatory activity of the L-phenylalanine methyl ester derivative of dexamethasone-derived cortienic acid
VL  - 80
IS  - 12
SP  - 1481
EP  - 1488
DO  - 10.2298/JSC150505067D
ER  - 

@article{
author = "Dobričić, Vladimir and Francuski, Bojana M. and Jaćević, Vesna and Rodić, Marko V. and Vladimirov, Sote and Čudina, Olivera and Francuski, Đorđe D.",
year = "2015",
abstract = "The L-phenylalanine methyl ester derivative of dexamethasone-derived cortienic acid (DF) was synthesized and its crystal structure characterized by the X-ray diffraction method. The crystal system is orthorhombic with space group P2(1)2(1)2(1) and cell constants a = 8.2969(3) angstrom, b = 18.9358(8) angstrom, c = 20.0904(6) angstrom, V = 3156.4(2) angstrom(3) and Z = 4. Ring A of the steroid nucleus and phenyl ring in the 17 beta-side chain are almost planar. Rings B and C have a slightly distorted chair conformation, whereas ring D has an envelope conformation. The packing of DF is characterized by a network of intermolecular hydrogen bonds involving the O4 atom from one side of the steroid nucleus and O1 and F1 atoms from the other side as hydrogen bond acceptors. Apart from the intermolecular hydrogen bonds in the crystal packing, there are also numerous intramolecular hydrogen bonds of the N-H center dot center dot center dot O, C-H center dot center dot center dot O and C-H center dot center dot center dot F type. The local anti-inflammatory activity of DF was evaluated using the croton oil-induced ear oedema test. This derivative achieved maximal inhibition of ear oedema at significantly lower concentration in comparison with dexamethasone.",
journal = "Journal of the Serbian Chemical Society",
title = "Synthesis, crystal structure and local anti-inflammatory activity of the L-phenylalanine methyl ester derivative of dexamethasone-derived cortienic acid",
volume = "80",
number = "12",
pages = "1481-1488",
doi = "10.2298/JSC150505067D"
}

Dobričić, V., Francuski, B. M., Jaćević, V., Rodić, M. V., Vladimirov, S., Čudina, O.,& Francuski, Đ. D.. (2015). Synthesis, crystal structure and local anti-inflammatory activity of the L-phenylalanine methyl ester derivative of dexamethasone-derived cortienic acid. in Journal of the Serbian Chemical Society, 80(12), 1481-1488.
https://doi.org/10.2298/JSC150505067D

Dobričić V, Francuski BM, Jaćević V, Rodić MV, Vladimirov S, Čudina O, Francuski ĐD. Synthesis, crystal structure and local anti-inflammatory activity of the L-phenylalanine methyl ester derivative of dexamethasone-derived cortienic acid. in Journal of the Serbian Chemical Society. 2015;80(12):1481-1488.
doi:10.2298/JSC150505067D .

Dobričić, Vladimir, Francuski, Bojana M., Jaćević, Vesna, Rodić, Marko V., Vladimirov, Sote, Čudina, Olivera, Francuski, Đorđe D., "Synthesis, crystal structure and local anti-inflammatory activity of the L-phenylalanine methyl ester derivative of dexamethasone-derived cortienic acid" in Journal of the Serbian Chemical Society, 80, no. 12 (2015):1481-1488,
https://doi.org/10.2298/JSC150505067D . .

TY  - JOUR
AU  - Jaćimović, Željko K.
AU  - Kosović, Milica
AU  - Novaković, Slađana B.
AU  - Giester, Gerald
AU  - Radović, Ana
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/695
AB  - In the reaction of 1,3-dimethylpyrazole-5-carboxylic acid (HL) with M(OAc)(2)center dot 4H(2)O, (M = Cu or Co), two novel complexes were prepared, the square-planar [CuL2(H2O)(2)] and the octahedral [CoL2(MeOH)(4)]. The crystal structures were determined by single-crystal X-ray diffraction. In both complexes, the deprotonated acid displays monodentate coordination to the metal ions. According to the results of a CSD survey, this is the first structural report on the metal complexes with an N-1-substituted pyrazole-5-carboxylic ligand.
T2  - Journal of the Serbian Chemical Society
T1  - Synthesis and crystal structure of Cu(II) and Co(II) complexes with the 1,3-dimethylpyrazole-5-carboxylic acid ligand
VL  - 80
IS  - 7
SP  - 867
EP  - 875
DO  - 10.2298/JSC140722009J
ER  - 

@article{
author = "Jaćimović, Željko K. and Kosović, Milica and Novaković, Slađana B. and Giester, Gerald and Radović, Ana",
year = "2015",
abstract = "In the reaction of 1,3-dimethylpyrazole-5-carboxylic acid (HL) with M(OAc)(2)center dot 4H(2)O, (M = Cu or Co), two novel complexes were prepared, the square-planar [CuL2(H2O)(2)] and the octahedral [CoL2(MeOH)(4)]. The crystal structures were determined by single-crystal X-ray diffraction. In both complexes, the deprotonated acid displays monodentate coordination to the metal ions. According to the results of a CSD survey, this is the first structural report on the metal complexes with an N-1-substituted pyrazole-5-carboxylic ligand.",
journal = "Journal of the Serbian Chemical Society",
title = "Synthesis and crystal structure of Cu(II) and Co(II) complexes with the 1,3-dimethylpyrazole-5-carboxylic acid ligand",
volume = "80",
number = "7",
pages = "867-875",
doi = "10.2298/JSC140722009J"
}

Jaćimović, Ž. K., Kosović, M., Novaković, S. B., Giester, G.,& Radović, A.. (2015). Synthesis and crystal structure of Cu(II) and Co(II) complexes with the 1,3-dimethylpyrazole-5-carboxylic acid ligand. in Journal of the Serbian Chemical Society, 80(7), 867-875.
https://doi.org/10.2298/JSC140722009J

Jaćimović ŽK, Kosović M, Novaković SB, Giester G, Radović A. Synthesis and crystal structure of Cu(II) and Co(II) complexes with the 1,3-dimethylpyrazole-5-carboxylic acid ligand. in Journal of the Serbian Chemical Society. 2015;80(7):867-875.
doi:10.2298/JSC140722009J .

Jaćimović, Željko K., Kosović, Milica, Novaković, Slađana B., Giester, Gerald, Radović, Ana, "Synthesis and crystal structure of Cu(II) and Co(II) complexes with the 1,3-dimethylpyrazole-5-carboxylic acid ligand" in Journal of the Serbian Chemical Society, 80, no. 7 (2015):867-875,
https://doi.org/10.2298/JSC140722009J . .

TY  - JOUR
AU  - Setifi, Zouaoui
AU  - Setifi, Fatima
AU  - Francuski, Bojana M.
AU  - Novaković, Slađana B.
AU  - Merazig, Hocine
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/936
AB  - In the title compound, [Fe(C8H7N3)(H2O)(4)]SO4, the central Fe-II ion is octahedrally coordinated by two N atoms from the bidentate 2-(pyridin-2-yl)-1H-imidazole ligand and by four O atoms of the aqua ligands. The largest deviation from the ideal octahedral geometry is reflected by the small N-Fe-N bite angle of 76.0 (1)degrees. The Fe-N coordination bonds have markedly different lengths [2.1361 (17) and 2.243 (2) angstrom], with the shorter one to the pyrimidine N atom. The four Fe-O coordination bond lengths vary from 2.1191 (18) to 2.1340 (17) angstrom. In the crystal, the cations and anions are arranged by means of medium-strength O-H center dot center dot center dot O hydrogen bonds into layers parallel to the ab plane. Neighbouring layers further interconnect by N-H center dot center dot center dot O hydrogen bonds involving the imidazole fragment as donor group to one sulfate O atom as an acceptor. The resulting three-dimensional network is consolidated by C-H center dot center dot center dot O, C-H center dot center dot center dot pi and pi-pi interactions.
T2  - Acta Crystallographica. Section E: Crystallographic Communications
T1  - Crystal structure of tetraaqua[2-(pyridin-2-yl)-1H-imidazole-kappa N-2(2),N-3]iron(II) sulfate
VL  - 71
SP  - 346
EP  - +
DO  - 10.1107/S2056989015004417
ER  - 

@article{
author = "Setifi, Zouaoui and Setifi, Fatima and Francuski, Bojana M. and Novaković, Slađana B. and Merazig, Hocine",
year = "2015",
abstract = "In the title compound, [Fe(C8H7N3)(H2O)(4)]SO4, the central Fe-II ion is octahedrally coordinated by two N atoms from the bidentate 2-(pyridin-2-yl)-1H-imidazole ligand and by four O atoms of the aqua ligands. The largest deviation from the ideal octahedral geometry is reflected by the small N-Fe-N bite angle of 76.0 (1)degrees. The Fe-N coordination bonds have markedly different lengths [2.1361 (17) and 2.243 (2) angstrom], with the shorter one to the pyrimidine N atom. The four Fe-O coordination bond lengths vary from 2.1191 (18) to 2.1340 (17) angstrom. In the crystal, the cations and anions are arranged by means of medium-strength O-H center dot center dot center dot O hydrogen bonds into layers parallel to the ab plane. Neighbouring layers further interconnect by N-H center dot center dot center dot O hydrogen bonds involving the imidazole fragment as donor group to one sulfate O atom as an acceptor. The resulting three-dimensional network is consolidated by C-H center dot center dot center dot O, C-H center dot center dot center dot pi and pi-pi interactions.",
journal = "Acta Crystallographica. Section E: Crystallographic Communications",
title = "Crystal structure of tetraaqua[2-(pyridin-2-yl)-1H-imidazole-kappa N-2(2),N-3]iron(II) sulfate",
volume = "71",
pages = "346-+",
doi = "10.1107/S2056989015004417"
}

Setifi, Z., Setifi, F., Francuski, B. M., Novaković, S. B.,& Merazig, H.. (2015). Crystal structure of tetraaqua[2-(pyridin-2-yl)-1H-imidazole-kappa N-2(2),N-3]iron(II) sulfate. in Acta Crystallographica. Section E: Crystallographic Communications, 71, 346-+.
https://doi.org/10.1107/S2056989015004417

Setifi Z, Setifi F, Francuski BM, Novaković SB, Merazig H. Crystal structure of tetraaqua[2-(pyridin-2-yl)-1H-imidazole-kappa N-2(2),N-3]iron(II) sulfate. in Acta Crystallographica. Section E: Crystallographic Communications. 2015;71:346-+.
doi:10.1107/S2056989015004417 .

Setifi, Zouaoui, Setifi, Fatima, Francuski, Bojana M., Novaković, Slađana B., Merazig, Hocine, "Crystal structure of tetraaqua[2-(pyridin-2-yl)-1H-imidazole-kappa N-2(2),N-3]iron(II) sulfate" in Acta Crystallographica. Section E: Crystallographic Communications, 71 (2015):346-+,
https://doi.org/10.1107/S2056989015004417 . .