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dc.creatorVitnik, Vesna
dc.creatorVitnik, Željko
dc.creatorBožić, Bojan
dc.creatorValentić, Nataša V.
dc.creatorDilber, Sanda P.
dc.creatorMijin, Dušan
dc.creatorUšćumlić, Gordana
dc.date.accessioned2019-01-30T17:56:44Z
dc.date.available2019-01-30T17:56:44Z
dc.date.issued2017
dc.identifier.issn1472-3581
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2262
dc.description.abstractIn this paper, spectroscopic and quantum mechanical investigation of nine 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes was performed, and obtained density functional theory (DFT) results were compared with experimental data. The structural and spectroscopic properties of azo-2-pyridone dyes were studied by DFT using B3LYP, CAM-B3LYP, and M06-2X methods with a 6-311++G(d,p) basis set. Comparison of results reveals that the scaled theoretical vibrational frequencies of azo dyes are in good agreement with experimental data. The time-dependent DFT calculated and experimental ultraviolet-visible (UV-vis) absorption spectra are also in good agreement. The effect of electron-donating -OCH3 and electron-withdrawing -NO2 groups on the structural parameters, vibrational frequencies, UV-vis absorption, and natural bond orbital (NBO) atomic charges were thoroughly analysed. Vibrational, UV-vis, and NBO analyses confirm that investigated dyes exist in the hydrazo tautomeric form in the solid state and ethanol solution. These analyses signify the occurrence of intramolecular charge transfer in these azo-pyridone dyes.en
dc.publisherBlackwell Publishing Ltd
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172013/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171017/RS//
dc.rightsrestrictedAccess
dc.sourceColoration Technology
dc.titleExperimental and theoretical insight into the electronic properties of 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractВитник, Весна; Дилбер, Санда П.; Валентиц, Натаса В.; Мијин, Дусан З.; Витник, Жељко; Усцумлиц, Гордана С.; Бозиц, Бојан Д.;
dc.citation.volume133
dc.citation.issue3
dc.citation.spage223
dc.citation.epage233
dc.citation.other133(3): 223-233
dc.citation.rankM21
dc.identifier.doi10.1111/cote.12271
dc.identifier.rcubConv_3719
dc.identifier.scopus2-s2.0-85016298772
dc.identifier.wos000400990400006
dc.type.versionpublishedVersion


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