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dc.creatorPetrović, Vladimir P.
dc.creatorSimijonović, Dušica
dc.creatorNovaković, Slađana B.
dc.creatorBogdanović, Goran A.
dc.creatorMarkovic, Svetlana
dc.creatorPetrović, Zorica D.
dc.date.accessioned2018-03-01T16:23:30Z
dc.date.available2018-03-01T16:23:30Z
dc.date.issued2015
dc.identifier.issn0022-2860 (print)
dc.identifier.issn1872-8014 (electronic)
dc.identifier.urihttp://vinar.vin.bg.ac.rs/handle/123456789/724
dc.description.abstractIn 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.en
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172016/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.rightsrestrictedAccessen
dc.sourceJournal of Molecular Structureen
dc.subjectMannich basesen
dc.subjectIR and NMR spectroscopyen
dc.subjectCrystal structureen
dc.subjectDensity functional theoryen
dc.titleStructural characterisation of some vanillic Mannich bases: Experimental and theoretical studyen
dc.typearticleen
dcterms.abstractПетровиц, Зорица Д.; Новаковић Слађана; Симијоновиц, Дусица; Богдановић Горан; Петровиц, Владимир П.; Марковиц, Светлана;
dc.citation.volume1098
dc.citation.spage34
dc.citation.epage40
dc.identifier.wos000360870100005
dc.identifier.doi10.1016/j.molstruc.2015.05.040
dc.citation.rankM23
dc.identifier.scopus2-s2.0-84930947381


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