Structural characterisation of some vanillic Mannich bases: Experimental and theoretical study
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Petrović, Vladimir P.Simijonović, Dušica
Novaković, Slađana B.
Bogdanović, Goran A.
Marković, Svetlana
Petrović, Zorica D.
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In this paper, synthesis and structural determination of 2-[1-(N-4-fluorophenylamino)-1-(4-hydroxy-3methoxyphenyl)]methylcyclohexanone (MB-F) is presented. To determine the structure of this new compound, IR and NMR spectral characterisation was performed experimentally and theoretically. Simulation of spectral data was carried out using three functionals: B3LYP, B3LYP-D2, and M06-2X. The results obtained for MB-F were compared to those attained for similar, known compound 2-[1-(N-phenylamino)-1-(4-hydroxy-3-methoxyphenyl)]methylcyclohexanone (MB-H), whose crystal structure is presented here. Taking into account all experimental and theoretical findings, the structure of MB-F was proposed. (C) 2015 Elsevier B.V. All rights reserved.
Keywords:
Mannich bases / IR and NMR spectroscopy / Crystal structure / Density functional theorySource:
Journal of Molecular Structure, 2015, 1098, 34-40Funding / projects:
- Synthesis, modeling, physicochemical and biological properties of organic compounds and related metal complexes (RS-MESTD-Basic Research (BR or ON)-172016)
- Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-MESTD-Basic Research (BR or ON)-172035)
DOI: 10.1016/j.molstruc.2015.05.040
ISSN: 0022-2860; 1872-8014
WoS: 000360870100005
Scopus: 2-s2.0-84930947381
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VinčaTY - JOUR AU - Petrović, Vladimir P. AU - Simijonović, Dušica AU - Novaković, Slađana B. AU - Bogdanović, Goran A. AU - Marković, Svetlana AU - Petrović, Zorica D. PY - 2015 UR - https://vinar.vin.bg.ac.rs/handle/123456789/724 AB - In this paper, synthesis and structural determination of 2-[1-(N-4-fluorophenylamino)-1-(4-hydroxy-3methoxyphenyl)]methylcyclohexanone (MB-F) is presented. To determine the structure of this new compound, IR and NMR spectral characterisation was performed experimentally and theoretically. Simulation of spectral data was carried out using three functionals: B3LYP, B3LYP-D2, and M06-2X. The results obtained for MB-F were compared to those attained for similar, known compound 2-[1-(N-phenylamino)-1-(4-hydroxy-3-methoxyphenyl)]methylcyclohexanone (MB-H), whose crystal structure is presented here. Taking into account all experimental and theoretical findings, the structure of MB-F was proposed. (C) 2015 Elsevier B.V. All rights reserved. T2 - Journal of Molecular Structure T1 - Structural characterisation of some vanillic Mannich bases: Experimental and theoretical study VL - 1098 SP - 34 EP - 40 DO - 10.1016/j.molstruc.2015.05.040 ER -
@article{ author = "Petrović, Vladimir P. and Simijonović, Dušica and Novaković, Slađana B. and Bogdanović, Goran A. and Marković, Svetlana and Petrović, Zorica D.", year = "2015", abstract = "In this paper, synthesis and structural determination of 2-[1-(N-4-fluorophenylamino)-1-(4-hydroxy-3methoxyphenyl)]methylcyclohexanone (MB-F) is presented. To determine the structure of this new compound, IR and NMR spectral characterisation was performed experimentally and theoretically. Simulation of spectral data was carried out using three functionals: B3LYP, B3LYP-D2, and M06-2X. The results obtained for MB-F were compared to those attained for similar, known compound 2-[1-(N-phenylamino)-1-(4-hydroxy-3-methoxyphenyl)]methylcyclohexanone (MB-H), whose crystal structure is presented here. Taking into account all experimental and theoretical findings, the structure of MB-F was proposed. (C) 2015 Elsevier B.V. All rights reserved.", journal = "Journal of Molecular Structure", title = "Structural characterisation of some vanillic Mannich bases: Experimental and theoretical study", volume = "1098", pages = "34-40", doi = "10.1016/j.molstruc.2015.05.040" }
Petrović, V. P., Simijonović, D., Novaković, S. B., Bogdanović, G. A., Marković, S.,& Petrović, Z. D.. (2015). Structural characterisation of some vanillic Mannich bases: Experimental and theoretical study. in Journal of Molecular Structure, 1098, 34-40. https://doi.org/10.1016/j.molstruc.2015.05.040
Petrović VP, Simijonović D, Novaković SB, Bogdanović GA, Marković S, Petrović ZD. Structural characterisation of some vanillic Mannich bases: Experimental and theoretical study. in Journal of Molecular Structure. 2015;1098:34-40. doi:10.1016/j.molstruc.2015.05.040 .
Petrović, Vladimir P., Simijonović, Dušica, Novaković, Slađana B., Bogdanović, Goran A., Marković, Svetlana, Petrović, Zorica D., "Structural characterisation of some vanillic Mannich bases: Experimental and theoretical study" in Journal of Molecular Structure, 1098 (2015):34-40, https://doi.org/10.1016/j.molstruc.2015.05.040 . .