Study on Molecular Structure and Vibrational Spectra of (Triphenylphosphoranylidene) Acetaldehyde Using DFT: A Combined Experimental and Quantum Chemical Approach

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dc.contributor.authorDereli, Ö.
dc.contributor.authorErdoğdu, Y.
dc.contributor.authorGullüoglu, M. T.
dc.date.accessioned2020-03-26T18:31:25Z
dc.date.available2020-03-26T18:31:25Z
dc.date.issued2012
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractIn the present study, an exhaustive conformational search of the (triphenylphosphoranylidene) acetaldehyde has been performed. The FT-IR spectrum of this compound was recorded in the region 4000-400 cm(-1). The FT-Raman spectrum was also recorded in the region 3500-50 cm(-1). Vibrational frequencies of the title compound have been calculated by B3LYP method using 6-311++G(d,p) basis sets. The calculated geometric parameters and vibrational frequencies were analyzed and compared with obtained experimental results.en_US
dc.description.sponsorshipBAP, Selcuk University in TurkeySelcuk University [11401012]en_US
dc.description.sponsorshipThis work was financially supported by the BAP (Project Number: 11401012), Selcuk University in Turkey.en_US
dc.identifier.citationDereli, Ö., Erdoğdu, Y., Gullüoğlu, M. T., (2012). Study on Molecular Structure and Vibrational Spectra of (Triphenylphosphoranylidene) Acetaldehyde Using DFT: A Combined Experimental and Quantum Chemical Approach. Journal of Molecular Structure, 1012, 105-112. DOI:10.1016/j.molstruc.2011.12.040
dc.identifier.doi10.1016/j.molstruc.2011.12.040en_US
dc.identifier.endpage112en_US
dc.identifier.issn0022-2860en_US
dc.identifier.issn1872-8014en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage105en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2011.12.040
dc.identifier.urihttps://hdl.handle.net/20.500.12395/28434
dc.identifier.volume1012en_US
dc.identifier.wosWOS:000301606300014en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorDereli, Ö.
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/openAccessen_US
dc.selcuk20240510_oaigen_US
dc.subject(Triphenylphosphoranylidene) Acetaldehydeen_US
dc.subjectFT-IRen_US
dc.subjectFT-Ramanen_US
dc.subjectDFTen_US
dc.subjectVibrational Spectraen_US
dc.subjectPEDen_US
dc.titleStudy on Molecular Structure and Vibrational Spectra of (Triphenylphosphoranylidene) Acetaldehyde Using DFT: A Combined Experimental and Quantum Chemical Approachen_US
dc.typeArticleen_US

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