TY  - JOUR
AU  - Romanović, Mima Č.
AU  - Milenković, Milica R.
AU  - Pevec, Andrej
AU  - Turel, Iztok
AU  - Spasojević, Vojislav
AU  - Grubišić, Sonja
AU  - Radanović, Dušanka
AU  - Anđelković, Katarina
AU  - Čobeljić, Božidar
PY  - 2018
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1898
AB  - A tridentate NNO condensation product of 2-quinolinecarboxaldehyde and Girards T reagent (HLC1) in the presence of azide ions coordinates with cobalt(II) giving mononuclear azido Co(II) complex [CoHL (N-3)(3)](1) as a main product and dinuclear end-on azido bridged Co(II) complex [Co2L2(mu-(1,1)-N-3)(2)(N-3)(2)] (2) in traces. Crystal structures of both complexes were determined. Variable temperature magnetic susceptibility measurement studies of complex I showed that Co(II) cation is in the low-spin state with t(2g)(6)e(g)(1) (S = 1/2) configuration. DFT-BS calculations for complex 2 anticipated ferromagnetic type interaction between paramagnetic centers (J = 53 cm(-1)). (C) 2017 Elsevier Ltd. All rights reserved.
T2  - Polyhedron
T1  - Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girards T reagent
VL  - 139
SP  - 142
EP  - 147
DO  - 10.1016/j.poly.2017.10.018
ER  - 

@article{
author = "Romanović, Mima Č. and Milenković, Milica R. and Pevec, Andrej and Turel, Iztok and Spasojević, Vojislav and Grubišić, Sonja and Radanović, Dušanka and Anđelković, Katarina and Čobeljić, Božidar",
year = "2018",
abstract = "A tridentate NNO condensation product of 2-quinolinecarboxaldehyde and Girards T reagent (HLC1) in the presence of azide ions coordinates with cobalt(II) giving mononuclear azido Co(II) complex [CoHL (N-3)(3)](1) as a main product and dinuclear end-on azido bridged Co(II) complex [Co2L2(mu-(1,1)-N-3)(2)(N-3)(2)] (2) in traces. Crystal structures of both complexes were determined. Variable temperature magnetic susceptibility measurement studies of complex I showed that Co(II) cation is in the low-spin state with t(2g)(6)e(g)(1) (S = 1/2) configuration. DFT-BS calculations for complex 2 anticipated ferromagnetic type interaction between paramagnetic centers (J = 53 cm(-1)). (C) 2017 Elsevier Ltd. All rights reserved.",
journal = "Polyhedron",
title = "Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girards T reagent",
volume = "139",
pages = "142-147",
doi = "10.1016/j.poly.2017.10.018"
}

Romanović, M. Č., Milenković, M. R., Pevec, A., Turel, I., Spasojević, V., Grubišić, S., Radanović, D., Anđelković, K.,& Čobeljić, B.. (2018). Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girards T reagent. in Polyhedron, 139, 142-147.
https://doi.org/10.1016/j.poly.2017.10.018

Romanović MČ, Milenković MR, Pevec A, Turel I, Spasojević V, Grubišić S, Radanović D, Anđelković K, Čobeljić B. Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girards T reagent. in Polyhedron. 2018;139:142-147.
doi:10.1016/j.poly.2017.10.018 .

Romanović, Mima Č., Milenković, Milica R., Pevec, Andrej, Turel, Iztok, Spasojević, Vojislav, Grubišić, Sonja, Radanović, Dušanka, Anđelković, Katarina, Čobeljić, Božidar, "Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girards T reagent" in Polyhedron, 139 (2018):142-147,
https://doi.org/10.1016/j.poly.2017.10.018 . .

TY  - JOUR
AU  - Senćanski, Milan V.
AU  - Đorđević, Ivana
AU  - Grubišić, Sonja
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1563
AB  - Selenium has been increasingly recognized as an important element in biological systems, which participates in numerous biochemical processes in organisms, notably in enzyme reactions. Selenium can substitute sulfur of cysteine and methionine to form their selenium analogues, selenocysteine (Sec) and selenomethionine (SeM). The nature of amino acid pockets in proteins is dependent on their composition and thus different non-covalent forces determine the interactions between selenium of Sec or SeM and other functional groups, resulting in specific biophysical behavior. The discrimination of selenium toward sulfur has been reported. In order to elucidate the difference between the nature of S-pi and Se-pi interactions, we performed extensive DFT calculations of dispersive and electrostatic contributions of Se-pi interactions in substituted benzenes/hydrogen selenide (H2Se) complexes. The results are compared with our earlier reported S-pi calculations, as well as with available experimental data. Our results show a larger contribution of dispersive interactions in Se-pi systems than in S-pi ones, which mainly originate from the attraction between Se and substituent groups. We found that selenium exhibits a strong interaction with aromatic systems and may thus play a significant role in stabilizing protein folds and protein-inhibitor complexes. Our findings can also provide molecular insights for understanding enzymatic specificity discrimination between single selenium versus a sulfur atom, notwithstanding their very similar chemical properties.
T2  - Journal of Molecular Modeling
T1  - Assessing the dispersive and electrostatic components of the selenium-aromatic interaction energy by DFT
VL  - 23
IS  - 5
DO  - 10.1007/s00894-017-3330-z
ER  - 

@article{
author = "Senćanski, Milan V. and Đorđević, Ivana and Grubišić, Sonja",
year = "2017",
abstract = "Selenium has been increasingly recognized as an important element in biological systems, which participates in numerous biochemical processes in organisms, notably in enzyme reactions. Selenium can substitute sulfur of cysteine and methionine to form their selenium analogues, selenocysteine (Sec) and selenomethionine (SeM). The nature of amino acid pockets in proteins is dependent on their composition and thus different non-covalent forces determine the interactions between selenium of Sec or SeM and other functional groups, resulting in specific biophysical behavior. The discrimination of selenium toward sulfur has been reported. In order to elucidate the difference between the nature of S-pi and Se-pi interactions, we performed extensive DFT calculations of dispersive and electrostatic contributions of Se-pi interactions in substituted benzenes/hydrogen selenide (H2Se) complexes. The results are compared with our earlier reported S-pi calculations, as well as with available experimental data. Our results show a larger contribution of dispersive interactions in Se-pi systems than in S-pi ones, which mainly originate from the attraction between Se and substituent groups. We found that selenium exhibits a strong interaction with aromatic systems and may thus play a significant role in stabilizing protein folds and protein-inhibitor complexes. Our findings can also provide molecular insights for understanding enzymatic specificity discrimination between single selenium versus a sulfur atom, notwithstanding their very similar chemical properties.",
journal = "Journal of Molecular Modeling",
title = "Assessing the dispersive and electrostatic components of the selenium-aromatic interaction energy by DFT",
volume = "23",
number = "5",
doi = "10.1007/s00894-017-3330-z"
}

Senćanski, M. V., Đorđević, I.,& Grubišić, S.. (2017). Assessing the dispersive and electrostatic components of the selenium-aromatic interaction energy by DFT. in Journal of Molecular Modeling, 23(5).
https://doi.org/10.1007/s00894-017-3330-z

Senćanski MV, Đorđević I, Grubišić S. Assessing the dispersive and electrostatic components of the selenium-aromatic interaction energy by DFT. in Journal of Molecular Modeling. 2017;23(5).
doi:10.1007/s00894-017-3330-z .

Senćanski, Milan V., Đorđević, Ivana, Grubišić, Sonja, "Assessing the dispersive and electrostatic components of the selenium-aromatic interaction energy by DFT" in Journal of Molecular Modeling, 23, no. 5 (2017),
https://doi.org/10.1007/s00894-017-3330-z . .