Molecular structure and vibrational spectra of 7-Ethoxycoumarin by density functional method

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dc.contributor.authorSarikaya, E. Karakas
dc.contributor.authorDereli, O.
dc.contributor.authorErdogdu, Y.
dc.contributor.authorGulluoglu, M. T.
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 conformational search of the 7-Ethoxycoumarin, four different conformers of (7EC) have been obtained. The FT-IR and Raman spectra of 7EC were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. Vibrational frequences of the title compound were calculated by B3LYP method using 6-311++G(d,p) basis sets. The calculated vibrational frequences were analyzed and compared with experimental results. Characteristic vibrational bands of the pyrone ring, methylene and CO groups have been identified. (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). The authors would like to convey thanks to METU Central Laboratory for providing laboratory facilities.en_US
dc.identifier.doi10.1016/j.molstruc.2013.06.026en_US
dc.identifier.endpage226en_US
dc.identifier.issn0022-2860en_US
dc.identifier.issn1872-8014en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage220en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2013.06.026
dc.identifier.urihttps://hdl.handle.net/20.500.12395/29652
dc.identifier.volume1049en_US
dc.identifier.wosWOS:000324784700026en_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-Ethoxycoumarinen_US
dc.subjectMolecular structureen_US
dc.subjectFT-IRen_US
dc.subjectFT-Ramanen_US
dc.subjectDFTen_US
dc.subjectVibrational spectraen_US
dc.titleMolecular structure and vibrational spectra of 7-Ethoxycoumarin by density functional methoden_US
dc.typeArticleen_US

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