Приказ основних података о документу

dc.creatorAjaj, Ismail
dc.creatorMarkovski, Jasmina
dc.creatorRančić, Milica
dc.creatorMijin, Dušan
dc.creatorMilčić, Miloš
dc.creatorJovanović, Maja
dc.creatorMarinković, Aleksandar
dc.date.accessioned2021-03-10T12:55:06Z
dc.date.available2021-03-10T12:55:06Z
dc.date.issued2015
dc.identifier.issn1386-1425
dc.identifier.urihttp://TechnoRep.tmf.bg.ac.rs/handle/123456789/3143
dc.description.abstractThe state of the tautomeric equilibria of 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles, 2-PY/6-PY, was evaluated using experimental and theoretical methodology. The experimental data were interpreted with the aid of time-dependent density functional (TD-DFT) method. Electron charge density was obtained by the use of Quantum Theory of Atoms in Molecules, i.e. Bader's analysis. Linear solvation energy relationships (LSER) rationalized solvent influence on tautomeric equilibrium. Linear free energy relationships (LFERs) were applied to the substituent-induced NMR chemical shifts (SCS) using SSP (single substituent parameter) and DSP (dual substituent parameter) model. Theoretical calculations and obtained correlations gave insight into the influence of molecular conformation on the transmission of substituent electronic effects, as well as on different solvent solute interactions, and the state of tautomeric equilibrium.en
dc.publisherPergamon-Elsevier Science Ltd, Oxford
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172013/RS//
dc.rightsrestrictedAccess
dc.sourceSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
dc.subjectTautomerismen
dc.subjectSolvent effectsen
dc.subjectSubstituent effectsen
dc.subjectDFTen
dc.subjectDerivative spectroscopyen
dc.titleSolvent and structural effects in tautomeric 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles: UV, NMR and quantum chemical studyen
dc.typearticle
dc.rights.licenseARR
dc.citation.epage585
dc.citation.other150: 575-585
dc.citation.rankM22
dc.citation.spage575
dc.citation.volume150
dc.identifier.doi10.1016/j.saa.2015.05.055
dc.identifier.pmid26079514
dc.identifier.scopus2-s2.0-84930960369
dc.identifier.wos000361774900067
dc.type.versionpublishedVersion


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Приказ основних података о документу