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dc.creatorMarinković, Aleksandar
dc.creatorJovanović, Bratislav Ž.
dc.creatorTodorović, Nina
dc.creatorJuranić, Ivan
dc.date.accessioned2021-03-10T11:08:39Z
dc.date.available2021-03-10T11:08:39Z
dc.date.issued2009
dc.identifier.issn0022-2860
dc.identifier.urihttp://TechnoRep.tmf.bg.ac.rs/handle/123456789/1480
dc.description.abstractLinear free energy relationships (LFER) were applied to the H-1 and C-13 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 (sigma(1)), and various resonance (sigma(R)) 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 rho 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 (theta(1)) is determined by electronic substituent effects, while the angles theta(2) are almost constant.en
dc.publisherElsevier Science Bv, Amsterdam
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.subjectLFERen
dc.subjectDirect polarizationen
dc.subjectExtended polarizationen
dc.subjectField effecten
dc.titleLinear free energy relationships of the H-1 and C-13 NMR chemical shifts in 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)pyridonesen
dc.typearticle
dc.rights.licenseARR
dc.citation.epage96
dc.citation.issue1-3
dc.citation.other920(1-3): 90-96
dc.citation.rankM23
dc.citation.spage90
dc.citation.volume920
dc.identifier.doi10.1016/j.molstruc.2008.10.018
dc.identifier.rcubconv_3144
dc.identifier.scopus2-s2.0-59849129561
dc.identifier.wos000264251400014
dc.type.versionpublishedVersion


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