Study on molecular structure and vibrational spectra of 5,7-dimethoxycoumarin using DFT: A combined experimental and quantum chemical approach

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dc.contributor.authorSarikaya, E. Karakas
dc.contributor.authorDereli, O.
dc.date.accessioned2024-02-23T14:26:10Z
dc.date.available2024-02-23T14:26:10Z
dc.date.issued2014
dc.departmentNEÜen_US
dc.description.abstractConformational analysis of 5,7-Dimethoxycoumarin was performed and two stable conformers were obtained. The difference between the total energies of these conformers was 1.4698 kcal/mol and the difference between the zero point corrected energies was nearly zero. Vibrational frequencies of these conformers were calculated by B3LYP method using 6-311++G(d, p) basis sets and compared with experimentally recorded FT-IR and Raman spectra. Vibrational assignments were made by calculated total energy distributions. Time dependent density functional theory calculations were done by the same level of theory in order to investigate low-lying excited state and obtained results were compared with the maximum absorbtion peak value of experimental UV-visible spectrum.en_US
dc.description.sponsorshipBAP, Konya Necmettin Erbakan University (Konya) [121210001]en_US
dc.description.sponsorshipThis work was financially supported by the BAP, Konya Necmettin Erbakan University (Konya) (Project number: 121210001) The authors would like to convey thanks to METU Central Laboratory and to Fatih University, BioNanoTechnology R and D Center for providing laboratory facilities.en_US
dc.identifier.doi10.1134/S0030400X14070108
dc.identifier.endpage249en_US
dc.identifier.issn0030-400X
dc.identifier.issn1562-6911
dc.identifier.issue2en_US
dc.identifier.scopus2-s2.0-84907356962en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage240en_US
dc.identifier.urihttps://doi.org/10.1134/S0030400X14070108
dc.identifier.urihttps://hdl.handle.net/20.500.12452/14078
dc.identifier.volume117en_US
dc.identifier.wosWOS:000341091500011en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherPleiades Publishing Incen_US
dc.relation.ispartofOptics And Spectroscopyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject[Keyword Not Available]en_US
dc.titleStudy on molecular structure and vibrational spectra of 5,7-dimethoxycoumarin using DFT: A combined experimental and quantum chemical approachen_US
dc.typeArticleen_US

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