Vibrational (FT-IR and FT-Raman) Spectral Investigations of 7-Aminoflavone with Density Functional Theoretical Simulations

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dc.contributor.authorErdoğdu, Y.
dc.contributor.authorDereli, Ö.
dc.contributor.authorSajan, D.
dc.contributor.authorJoseph, L.
dc.contributor.authorÜnsalan, O.
dc.contributor.authorGüllüoğlu, M. T.
dc.date.accessioned2020-03-26T18:32:08Z
dc.date.available2020-03-26T18:32:08Z
dc.date.issued2012
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractFT-Raman and FT-IR spectra of the 7-aminoflavone have been recorded and analysed. The detailed interpretation of the vibrational spectra has been carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. The various intramolecular interactions that are responsible for stabilisation of the molecule were revealed by natural bond orbital analysis. The obtained vibrational wavenumbers and optimised geometric parameters were observed to be in good agreement with the experimental data. The carbonyl stretching vibrations have been lowered due to conjugation and hydrogen bonding in the molecules.en_US
dc.description.sponsorshipAhi Evran UniversityAhi Evran University [A10/2009]; BAP office of Selcuk UniversitySelcuk University [11401012]en_US
dc.description.sponsorshipThis work was supported by the research fund of Ahi Evran University (Project no. A10/2009) and BAP office of Selcuk University (Project no. 11401012). The authors would like to thank the central laboratory of METU (ODTU) for recording FT-Raman spectra, Gazi University Art and Science Faculty Department of Chemistry for recording FT-IR spectra and associate professor Dr Mustafa Kurt for the Gaussian 03W program package.en_US
dc.identifier.citationDereli, Ö., Erdoğdu, Y., Sajan, D., Joseph, L., Ünsalan, O., Güllüoğlu, M. T., (2012). Vibrational (FT-IR and FT-Raman) Spectral Investigations of 7-Aminoflavone with Density Functional Theoretical Simulations. Molecular Simulation, 38(4), 315-325. Doi:10.1080/08927022.2011.632416
dc.identifier.doi10.1080/08927022.2011.632416en_US
dc.identifier.endpage325en_US
dc.identifier.issn0892-7022en_US
dc.identifier.issn1029-0435en_US
dc.identifier.issue4en_US
dc.identifier.startpage315en_US
dc.identifier.urihttps://dx.doi.org/10.1080/08927022.2011.632416
dc.identifier.urihttps://hdl.handle.net/20.500.12395/28621
dc.identifier.volume38en_US
dc.identifier.wosWOS:000300849000007en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.institutionauthorDereli, Ö.
dc.language.isoenen_US
dc.publisherTAYLOR & FRANCIS LTDen_US
dc.relation.ispartofMolecular Simulationen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.selcuk20240510_oaigen_US
dc.subject7-aminoflavoneen_US
dc.subjectFT-Raman spectraen_US
dc.subjectFT-IR spectraen_US
dc.subjectnatural bond orbital analysisen_US
dc.subjectDFTen_US
dc.titleVibrational (FT-IR and FT-Raman) Spectral Investigations of 7-Aminoflavone with Density Functional Theoretical Simulationsen_US
dc.typeArticleen_US

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