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Structural characterisation of some vanillic Mannich bases: Experimental and theoretical study
dc.creator | Petrović, Vladimir P. | |
dc.creator | Simijonović, Dušica | |
dc.creator | Novaković, Slađana B. | |
dc.creator | Bogdanović, Goran A. | |
dc.creator | Marković, Svetlana | |
dc.creator | Petrović, Zorica D. | |
dc.date.accessioned | 2018-03-01T16:23:30Z | |
dc.date.available | 2018-03-01T16:23:30Z | |
dc.date.issued | 2015 | |
dc.identifier.issn | 0022-2860 | |
dc.identifier.issn | 1872-8014 | |
dc.identifier.uri | https://vinar.vin.bg.ac.rs/handle/123456789/724 | |
dc.description.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. | en |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172016/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS// | |
dc.rights | restrictedAccess | en |
dc.source | Journal of Molecular Structure | en |
dc.subject | Mannich bases | en |
dc.subject | IR and NMR spectroscopy | en |
dc.subject | Crystal structure | en |
dc.subject | Density functional theory | en |
dc.title | Structural characterisation of some vanillic Mannich bases: Experimental and theoretical study | en |
dc.type | article | en |
dc.rights.license | ARR | |
dcterms.abstract | Петровиц, Зорица Д.; Новаковић Слађана; Симијоновиц, Дусица; Богдановић Горан; Петровиц, Владимир П.; Марковиц, Светлана; | |
dc.citation.volume | 1098 | |
dc.citation.spage | 34 | |
dc.citation.epage | 40 | |
dc.identifier.wos | 000360870100005 | |
dc.identifier.doi | 10.1016/j.molstruc.2015.05.040 | |
dc.citation.rank | M23 | |
dc.type.version | publishedVersion | |
dc.identifier.scopus | 2-s2.0-84930947381 |
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