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|Title:||Structural characterisation of some vanillic Mannich bases: Experimental and theoretical study|
Novakovic, Sladjana B.
Bogdanovic, Goran A.
|Abstract:||© 2015 Elsevier B.V. All rights reserved. In this paper, synthesis and structural determination of 2-[1-(N-4-fluorophenylamino)-1-(4-hydroxy-3-methoxyphenyl)]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.|
|Appears in Collections:||Faculty of Science, Kragujevac|
Institute for Information Technologies, Kragujevac
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