Molecular structure and vibrational spectra of 7-Methoxy-4-mehylcoumarin by density functional method

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dc.contributor.authorSarikaya, E. Karakas
dc.contributor.authorDereli, O.
dc.date.accessioned2020-03-26T18:42:32Z
dc.date.available2020-03-26T18:42:32Z
dc.date.issued2013
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractIn the present study, as a result of detailed structural and conformational analysis of the 7-Methoxy-4-methylcoumarin, two different conformers have been obtained. The FT-IR and Raman spectra were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. Vibrational frequences of the title compound were calculated by Becke3-Lee-Yang-Parr (B3LYP) functional using 6-311++G(d,p) basis sets. The ground state energies and dipole moments have also been computed. The calculated and scaled frequencies were compared with experimental values and on the basis of this comparison and total-energy distribution data assignments of fundamental vibrational modes were examined. The differences between the observed and scaled wavenumber values of most of the fundamentals are very small. (C) 2013 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipBAP, Konya Necmettin Erbakan University (Konya)Necmettin Erbakan University [121210001]en_US
dc.description.sponsorshipThis work was financially supported by the BAP, Konya Necmettin Erbakan University (Konya) (Project Number: 121210001).en_US
dc.identifier.doi10.1016/j.molstruc.2013.08.024en_US
dc.identifier.endpage220en_US
dc.identifier.issn0022-2860en_US
dc.identifier.issn1872-8014en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage214en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2013.08.024
dc.identifier.urihttps://hdl.handle.net/20.500.12395/29653
dc.identifier.volume1052en_US
dc.identifier.wosWOS:000326365500026en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherELSEVIERen_US
dc.relation.ispartofJOURNAL OF MOLECULAR STRUCTUREen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.subject7-Methoxy-4-methylcoumarinen_US
dc.subjectMolecular structureen_US
dc.subjectFT-IRen_US
dc.subjectFT-Ramanen_US
dc.subjectDFTen_US
dc.subjectVibrational specten_US
dc.titleMolecular structure and vibrational spectra of 7-Methoxy-4-mehylcoumarin by density functional methoden_US
dc.typeArticleen_US

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