Please use this identifier to cite or link to this item: https://biore.bio.bg.ac.rs/handle/123456789/5673
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dc.contributor.authorLađarević, Jelenaen_US
dc.contributor.authorBožić, Bojanen_US
dc.contributor.authorVitnik, Vesnaen_US
dc.contributor.authorMatović, Lukaen_US
dc.contributor.authorMijin, Dušanen_US
dc.contributor.authorVitnik, Željkoen_US
dc.date.accessioned2023-03-15T13:43:24Z-
dc.date.available2023-03-15T13:43:24Z-
dc.date.issued2022-05-05-
dc.identifier.issn1386-1425-
dc.identifier.urihttps://biore.bio.bg.ac.rs/handle/123456789/5673-
dc.description.abstractIn order to improve the performance of theoretical UV–Vis spectra predictions, a theoretical and experimental study of solvatochromic properties of ten azo pyridone dyes has been performed. For quantitative estimation of intermolecular solvent–solute interactions, a concept of the linear solvation energy relationships has been applied using Kamlet-Taft and Catalán models. Theoretical UV–Vis spectra for all dyes have been calculated using four TD-DFT methods in nine different solvents with the aim to define the most reliable model. Finally, new polylinear equations for more accurate theoretical prediction of UV–Vis maxima are developed using empirical Kamlet-Taft and Catalán solvent parameters as additive corrections for specific and nonspecific solvent–solute interactions.en_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofSpectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopyen_US
dc.subjectAzo dyeen_US
dc.subjectPyridoneen_US
dc.subjectUV–Vis spectra predictionen_US
dc.subjectSolvatochromismen_US
dc.subjectDFT calculationen_US
dc.subjectLinear solvation energy relationshipen_US
dc.titleImprovement of theoretical UV-Vis spectra calculations by empirical solvatochromic parameters: Case study of 5-arylazo-3-cyano-1-ethyl-6-hydroxy-4- methyl-2-pyridonesen_US
dc.typeArticleen_US
dc.identifier.doi10.1016/j.saa.2022.120978-
dc.description.rankM21en_US
dc.description.impact4.831en_US
dc.description.startpage120978en_US
dc.description.volume272en_US
item.cerifentitytypePublications-
item.grantfulltextnone-
item.openairetypeArticle-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextNo Fulltext-
crisitem.author.deptChair of General Physiology and Biophysics-
crisitem.author.orcid0000-0001-9910-2741-
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