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Linear free energy relationships of the 1H and 13C NMR chemical shifts in 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)pyridones
dc.creator | Marinković, Aleksandar D. | |
dc.creator | Jovanović, Bratislav Ž. | |
dc.creator | Todorović, Nina | |
dc.creator | Juranić, Ivan | |
dc.date.accessioned | 2019-01-30T17:21:44Z | |
dc.date.available | 2019-01-30T17:21:44Z | |
dc.date.issued | 2009 | |
dc.identifier.issn | 0022-2860 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/603 | |
dc.description.abstract | Linear 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.publisher | Elsevier | |
dc.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/142063/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/142010/RS// | |
dc.rights | restrictedAccess | |
dc.source | Journal of Molecular Structure | |
dc.subject | 3-Cyano-4-(substituted phenyl)-6-phenyl-2(1H)pyridones | en |
dc.subject | Direct polarization | en |
dc.subject | Extended polarization | en |
dc.subject | Field effect | en |
dc.subject | LFER | en |
dc.title | Linear free energy relationships of the 1H and 13C NMR chemical shifts in 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)pyridones | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Тодоровић, Нина; Маринковић, A.Д.; Јовановић, Б.З.; Јуранић, И.О.; | |
dc.citation.volume | 920 | |
dc.citation.issue | 1-3 | |
dc.citation.spage | 90 | |
dc.citation.epage | 96 | |
dc.citation.other | 920(1-3): 90-96 | |
dc.citation.rank | M23 | |
dc.identifier.doi | 10.1016/j.molstruc.2008.10.018 | |
dc.identifier.scopus | 2-s2.0-59849129561 | |
dc.identifier.wos | 000264251400014 | |
dc.type.version | publishedVersion |