TY  - 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 . .