DFT simulations, FT-IR, FT-raman, and FT-NMR spectra of 4-(4-chlorophenyl)-1H-imidazole molecules

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dc.contributor.authorErdogdu, Y.
dc.contributor.authorGulluoglu, M. T.
dc.contributor.authorYurdakul, S.
dc.contributor.authorDereli, O.
dc.date.accessioned2020-03-26T18:24:49Z
dc.date.available2020-03-26T18:24:49Z
dc.date.issued2012
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractThe FT-IR, FT-Raman and FT-NMR spectra of the compound 4-(4-Chlorophenyl)-1H-imidazole (4-ClPI) was recorded and analyzed. Density functional method has been used to compute optimized geometry, vibrational wavenumbers and NMR spectra of the 4-ClPI. Only one tautomeric form was found most stable by using B3LYP functional with the 6-311++G(d,p) as basis sets. The detailed interpretation of the vibrational spectra was carried out with the aid of total energy distribution (TED) following the scaled quantum mechanical force field methodology.en_US
dc.description.sponsorshipResearch Fund of Ahi Evran UniversityAhi Evran University [FBA-11009]en_US
dc.description.sponsorshipThis work was supported by the Research Fund of Ahi Evran University, Project Number: FBA-11009.en_US
dc.identifier.doi10.1134/S0030400X12070089en_US
dc.identifier.endpage32en_US
dc.identifier.issn0030-400Xen_US
dc.identifier.issn1562-6911en_US
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage23en_US
dc.identifier.urihttps://dx.doi.org/10.1134/S0030400X12070089
dc.identifier.urihttps://hdl.handle.net/20.500.12395/27911
dc.identifier.volume113en_US
dc.identifier.wosWOS:000306954000005en_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.selcuk20240510_oaigen_US
dc.titleDFT simulations, FT-IR, FT-raman, and FT-NMR spectra of 4-(4-chlorophenyl)-1H-imidazole moleculesen_US
dc.typeArticleen_US

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