A joint theoretical and experimental study of 1-acetylpiperazine: Conformational stability, infrared and Raman spectra

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dc.contributor.authorEmir, Nesrin
dc.contributor.authorBilge, Metin
dc.contributor.authorTursun, Mahir
dc.contributor.authorKesan, Guekan
dc.contributor.authorParlak, Cemal
dc.date.accessioned2019-10-27T22:14:26Z
dc.date.available2019-10-27T22:14:26Z
dc.date.issued2014
dc.departmentEge Üniversitesien_US
dc.description.abstractInfrared and Raman spectra of 1-acetylpiperazine (1-ap) have been recorded in the region of 400040 cm(-1). The conformational isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 1-ap (C6H12N2O) have been examined by density functional theory (DFT), with the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-31++G(d,p) basis set. Reliable conformational investigation and vibrational assignments have been performed by the potential energy surface (PES) and potential energy distribution (PED) analyses, respectively. Computations are carried out in both gas phase and solution using benzene and methanol. There is a good agreement between the theoretically predicted structural parameters and vibrational frequencies and those obtained experimentally. The normal chair conformation with equatorial substituents is not preferred due to the steric interaction. (C) 2014 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2014.02.085en_US
dc.identifier.endpage395en_US
dc.identifier.issn1386-1425
dc.identifier.pmid24637275en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage388en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2014.02.085
dc.identifier.urihttps://hdl.handle.net/11454/50005
dc.identifier.volume127en_US
dc.identifier.wosWOS:000336110500050en_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.subject1-Acetylpiperazineen_US
dc.subjectVibrational spectraen_US
dc.subjectDFTen_US
dc.subjectPESen_US
dc.subjectPEDen_US
dc.titleA joint theoretical and experimental study of 1-acetylpiperazine: Conformational stability, infrared and Raman spectraen_US
dc.typeArticleen_US

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