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dc.contributor.authorKarabacak, Mehmet
dc.contributor.authorKaragoez, Dilek
dc.contributor.authorKurt, Mustafa
dc.date.accessioned2019-11-24T20:37:45Z
dc.date.available2019-11-24T20:37:45Z
dc.date.issued2009
dc.identifier.issn1386-1425
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2008.12.047
dc.identifier.urihttps://hdl.handle.net/20.500.12513/2414
dc.descriptionWOS: 000264992000028en_US
dc.descriptionPubMed ID: 19213598en_US
dc.description.abstractIn this work, the experimental and theoretical vibrational spectra of 2-Chloro-4-methylaniline (2Cl4MA, C7H8NCl) were Studied. FT-IR and FT-Raman spectra of 2Cl4MA in the liquid phase have been recorded in the region 4000-400cm (1) and 3500-50cm(-1), respectively. The structural and spectroscopic data of the molecule in the ground state have been calculated by using Hartree-Fock (HF) and density functional method (B3LYP) with the 6-31G(d), 6-31G(d,p), 6-31+G(d,p), 6-31++G(d,p) and 6-311G(cl), 6-311G(d,l)), 6-311+G(cl,p), 6-311++G(d,p) basis sets. The vibrational frequencies have been calculated and scaled values have been compared with experimental FT-IR and FT-Raman spectra. The observed and calculated frequencies are found to be in good agreement. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes, Calculated with scaled quantum mechanics (SQM) method. The DFT-B3LYP/6-311++G(d.p) Calculations have been found more reliable than the ab initio HF/6-311++G(d,p) calculations for the vibrational study of 2Cl4MA. The optimized geometric parameters (bond lengths and bond angles) were compared with experimental values of aniline and p-methylaniline molecules. (C) 2009 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipGazi UniversityGazi University [30-2005/3]; Afyonkarahisar Kocatepe UniversityAfyon Kocatepe University [051.FENED.07]; Ahi Evran University, Kirsehir, TurkeyAhi Evran Universityen_US
dc.description.sponsorshipThis work was Supported by the Scientific Research fund of Gazi University Project Number 30-2005/3 and Afyonkarahisar Kocatepe University Project number 051.FENED.07. We also thank Dr. Tahir Gulluoglu for SQM program Ahi Evran University, Kirsehir, Turkey.en_US
dc.language.isoengen_US
dc.publisherPERGAMON-ELSEVIER SCIENCE LTDen_US
dc.relation.isversionof10.1016/j.saa.2008.12.047en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectHF and DFTen_US
dc.subject2-Chloro-4-methylanilineen_US
dc.subjectInfrared and Raman spectraen_US
dc.subjectVibrational frequenciesen_US
dc.titleFT-IR, FT-Raman vibrational spectra and molecular structure investigation of 2-chloro-4-methylaniline: A combined experimental and theoretical studyen_US
dc.typearticleen_US
dc.relation.journalSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPYen_US
dc.contributor.departmentKırşehir Ahi Evran Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümüen_US
dc.identifier.volume72en_US
dc.identifier.issue5en_US
dc.identifier.startpage1076en_US
dc.identifier.endpage1083en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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