@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"
}