DFT-based molecular modeling, NBO analysis and vibrational spectroscopic study of 3-(bromoacetyl)coumarin

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dc.contributor.authorSajan, D.
dc.contributor.authorErdogdu, Y.
dc.contributor.authorReshmy, R.
dc.contributor.authorDereli, O.
dc.contributor.authorThomas, K. Kurien
dc.contributor.authorJoe, I. Hubert
dc.date.accessioned2020-03-26T18:14:09Z
dc.date.available2020-03-26T18:14:09Z
dc.date.issued2011
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractThe NIR-FT Raman and FT-IR spectra of 3-(bromoacetyl)coumarin (BAC) molecule have been recorded and analyzed. Density functional theory (DFT) calculation of two BAC conformers has been performed to find the optimized structures and computed vibrational wavenumbers of the most stable one. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Characteristic vibrational bands of the pyrone ring and methylene and carbonyl groups have been identified. The lowering of HOMO-LUMO energy gap clearly explains the charge transfer interactions taking place within the molecule. (C) 2011 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipAhi Evran UniversityAhi Evran University [A10/2009]en_US
dc.description.sponsorshipWe thank referees for their valuable suggestions. The author (Y. Erdogdu) would like to thank Ahi Evran University Research Fund for its financial support, Project Numbers: A10/2009. We also thank Assoc. Prof. Dr. Mustafa Kurt for the Gaussian 03W program package.en_US
dc.identifier.doi10.1016/j.saa.2011.07.013en_US
dc.identifier.endpage125en_US
dc.identifier.issn1386-1425en_US
dc.identifier.issue1en_US
dc.identifier.pmid21831702en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage118en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2011.07.013
dc.identifier.urihttps://hdl.handle.net/20.500.12395/26327
dc.identifier.volume82en_US
dc.identifier.wosWOS:000295956500018en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherPERGAMON-ELSEVIER SCIENCE LTDen_US
dc.relation.ispartofSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPYen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.subject3-(Bromoacetyl)coumarinen_US
dc.subjectFT-IR and FT-Raman spectraen_US
dc.subjectDFTen_US
dc.subjectNBOen_US
dc.titleDFT-based molecular modeling, NBO analysis and vibrational spectroscopic study of 3-(bromoacetyl)coumarinen_US
dc.typeArticleen_US

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