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dc.creatorMarinković, Aleksandar D.
dc.creatorJovanović, Bratislav Ž.
dc.creatorTodorović, Nina
dc.creatorJuranić, Ivan
dc.date.accessioned2019-01-30T17:21:44Z
dc.date.available2019-01-30T17:21:44Z
dc.date.issued2009
dc.identifier.issn0022-2860
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/603
dc.description.abstractLinear free energy relationships (LFER) were applied to the 1H and 13C NMR chemical shifts in 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)pyridones. The correlation analysis for the substituent-induced chemical shifts (SCS) with inductive (σI), and various resonance (σR) parameters were carried out using SSP (single substituent parameter), DSP (dual substituent parameter), and DSP-NLR (dual substituent parameter non-linear resonance) methods, as well as by multiple regression analysis. The presented calculation accounts satisfactorily for the polar and resonance substituent effects operating at pyridone carbon atoms. Negative ρ values were found for several correlations (reverse substituent effect). The conformations of investigated compounds have been studied by the use of semi-empirical MO-PM6 method and B3LYP density functional (DFT) hybrid methods. The twist of the plane of 4-substituted phenyl ring (θ1) is determined by electronic substituent effects, while the angles θ2 are almost constant.en
dc.publisherElsevier
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142063/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142010/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Structure
dc.subject3-Cyano-4-(substituted phenyl)-6-phenyl-2(1H)pyridonesen
dc.subjectDirect polarizationen
dc.subjectExtended polarizationen
dc.subjectField effecten
dc.subjectLFERen
dc.titleLinear free energy relationships of the 1H and 13C NMR chemical shifts in 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)pyridonesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractТодоровић, Нина; Маринковић, A.Д.; Јовановић, Б.З.; Јуранић, И.О.;
dc.citation.volume920
dc.citation.issue1-3
dc.citation.spage90
dc.citation.epage96
dc.citation.other920(1-3): 90-96
dc.citation.rankM23
dc.identifier.doi10.1016/j.molstruc.2008.10.018
dc.identifier.rcubConv_4185
dc.identifier.scopus2-s2.0-59849129561
dc.identifier.wos000264251400014
dc.type.versionpublishedVersion


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