Molecular structure and vibrational spectra of 4-phenylsemicarbazide by density functional method

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dc.contributor.authorDereli, O.
dc.contributor.authorSudha, S.
dc.contributor.authorSundaraganesan, N.
dc.date.accessioned2020-03-26T18:15:20Z
dc.date.available2020-03-26T18:15:20Z
dc.date.issued2011
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractIn this paper, combined experimental and theoretical study on molecular and vibrational structure of 4-phenylsemicarbazide (4PSC) were reported. The Fourier transform infrared (FT-IR) spectrum of 4PSC was recorded in the region 4000-400 cm(-1). Fourier transform Raman (FT-Raman) spectrum of 4PSC was also recorded in the region 3500-50 cm(-1). Semi-empirical PM3 method was used for conformational distribution of possible conformers. The molecular geometry and vibrational frequencies of the most stable conformer of 4PSC in the ground state have been calculated by using the density functional BLYP and B3LYP methods with 6-31G(d) and 6-31G(d,p) as basis sets. The optimized geometrical parameters obtained from theoretical calculations show good agreement with the XRD experimental values. The ground state energies, dipole moments and thermodynamic parameters have also been computed. The calculated and scaled frequencies were compared with experimental values and on the basis of this comparison and PED data assignments of fundamental vibrational modes were examined. The differences between the observed and BLYP/6-31G(d) scaled wavenumber values of most of the fundamentals are very small. (C) 2011 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.molstruc.2011.03.054en_US
dc.identifier.endpage386en_US
dc.identifier.issn0022-2860en_US
dc.identifier.issn1872-8014en_US
dc.identifier.issue01.03.2020en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage379en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2011.03.054
dc.identifier.urihttps://hdl.handle.net/20.500.12395/26657
dc.identifier.volume994en_US
dc.identifier.wosWOS:000291085700055en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
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/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.subject4-Phenylsemicarbazideen_US
dc.subjectFT-IRen_US
dc.subjectFT-Ramanen_US
dc.subjectDFTen_US
dc.subjectVibrational spectraen_US
dc.subjectPEDen_US
dc.titleMolecular structure and vibrational spectra of 4-phenylsemicarbazide by density functional methoden_US
dc.typeArticleen_US

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