dc.contributor.author | Karabacak, Mehmet | |
dc.contributor.author | Karagoez, Dilek | |
dc.contributor.author | Kurt, Mustafa | |
dc.date.accessioned | 2019-11-24T20:37:45Z | |
dc.date.available | 2019-11-24T20:37:45Z | |
dc.date.issued | 2009 | |
dc.identifier.issn | 1386-1425 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.saa.2008.12.047 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12513/2414 | |
dc.description | WOS: 000264992000028 | en_US |
dc.description | PubMed ID: 19213598 | en_US |
dc.description.abstract | In 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.sponsorship | Gazi UniversityGazi University [30-2005/3]; Afyonkarahisar Kocatepe UniversityAfyon Kocatepe University [051.FENED.07]; Ahi Evran University, Kirsehir, TurkeyAhi Evran University | en_US |
dc.description.sponsorship | This 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.iso | eng | en_US |
dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | en_US |
dc.relation.isversionof | 10.1016/j.saa.2008.12.047 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | HF and DFT | en_US |
dc.subject | 2-Chloro-4-methylaniline | en_US |
dc.subject | Infrared and Raman spectra | en_US |
dc.subject | Vibrational frequencies | en_US |
dc.title | FT-IR, FT-Raman vibrational spectra and molecular structure investigation of 2-chloro-4-methylaniline: A combined experimental and theoretical study | en_US |
dc.type | article | en_US |
dc.relation.journal | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | en_US |
dc.contributor.department | Kırşehir Ahi Evran Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümü | en_US |
dc.identifier.volume | 72 | en_US |
dc.identifier.issue | 5 | en_US |
dc.identifier.startpage | 1076 | en_US |
dc.identifier.endpage | 1083 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |