Molecular Structure and Spectral (FT-IR, Raman) Investigations of 3-Aminocoumarin

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dc.contributor.authorDereli, Omer
dc.date.accessioned2024-02-23T14:26:10Z
dc.date.available2024-02-23T14:26:10Z
dc.date.issued2016
dc.departmentNEÜen_US
dc.description.abstractThe molecular structure of 3-Aminocoumarin was determined by conformational analysis. Conformational space was scanned by conformer distribution option of Spartan 08 program package using Merck Molecular Force Field (MMFF) method. Then obtained conformers were optimized by B3LYP/6-311++G(d, p) and B3LYP/6-311G(d, p) levels of Density Functional Theory. As a result of these calculations, only one conformer was determined. Vibrational frequencies of this conformer were calculated by Gaussian 03 program package using the same levels of geometry optimizations. The FT-IR and Raman spectra of 3-Aminocoumarin were recorded and compared with the calculated values. Consequently, a good agreement between experimental and the calculated values were founded. Molecular electrostatic potentials (MEPs), HOMO-LUMO energies, thermodynamic properties and Mulliken atomic charges were also covered in this study.en_US
dc.description.sponsorshipBAP, Konya Necmettin Erbakan University (Konya) [121210001]; BAP, Selcuk University (Konya) [11401012]en_US
dc.description.sponsorshipThis work was financially supported by the BAP, Konya Necmettin Erbakan University (Konya) (Project number: 121210001) and by the BAP, Selcuk University (Konya) (Project number: 11401012).en_US
dc.identifier.doi10.1134/S0030400X16050222
dc.identifier.endpage700en_US
dc.identifier.issn0030-400X
dc.identifier.issn1562-6911
dc.identifier.issue5en_US
dc.identifier.scopus2-s2.0-84969594371en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage690en_US
dc.identifier.urihttps://doi.org/10.1134/S0030400X16050222
dc.identifier.urihttps://hdl.handle.net/20.500.12452/14080
dc.identifier.volume120en_US
dc.identifier.wosWOS:000379018800003en_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.titleMolecular Structure and Spectral (FT-IR, Raman) Investigations of 3-Aminocoumarinen_US
dc.typeArticleen_US

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