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dc.contributor.authorKarabacak, Mehmet
dc.contributor.authorKurt, Mustafa
dc.contributor.authorCinar, Mehmet
dc.contributor.authorCoruh, Ali
dc.date.accessioned2019-11-24T20:37:51Z
dc.date.available2019-11-24T20:37:51Z
dc.date.issued2009
dc.identifier.issn0026-8976
dc.identifier.issn1362-3028
dc.identifier.urihttps://dx.doi.org/10.1080/00268970902821579
dc.identifier.urihttps://hdl.handle.net/20.500.12513/2429
dc.descriptionWOS: 000265289600007en_US
dc.description.abstractIn this work, the experimental and theoretical UV, NMR and vibrational spectra of 2-chloro-6-methylaniline (2-Cl-6-MA, C7H8NCl) were studied. The ultraviolet absorption spectra of compound that dissolved in ethanol were examined in the range of 200-400 nm. The 1H, 13C and DEPT NMR spectra of the compound were recorded. FT-IR and FT-Raman spectra of 2-Cl-6-MA in the liquid phase were recorded in the region 4000-400 cm-1 and 3500-50 cm-1, respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using density functional theory (DFT) employing B3LYP exchange correlation and the 6-311++G(d,p) basis set. The vibrational frequencies were calculated and scaled values were compared with experimental FT-IR and FT-Raman spectra. The observed and calculated frequencies were 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. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital (GIAO) method. Comparison of the calculated NMR chemical shifts and absorption wavelengths with the experimental values revealed that DFT method produces good results.en_US
dc.description.sponsorshipAfyon Kocatepe UniversityAfyon Kocatepe University [051.FENED.07]; SQM program Ahi Evran University, Kirsehir, TurkeyAhi Evran Universityen_US
dc.description.sponsorshipThis work was supported by the Scientific Research fund of Afyon Kocatepe University. Project No. 051.FENED.07. We also thank Dr Tahir Gulluoglu for SQM program Ahi Evran University, Kirsehir, Turkey.en_US
dc.language.isoengen_US
dc.publisherTAYLOR & FRANCIS LTDen_US
dc.relation.isversionof10.1080/00268970902821579en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject2-chloro-6-methylanilineen_US
dc.subjectNMRen_US
dc.subjectUVen_US
dc.subjectinfrared and Raman spectraen_US
dc.subjectvibrational assignmentsen_US
dc.subjectDFT calculationsen_US
dc.titleExperimental (UV, NMR, IR and Raman) and theoretical spectroscopic properties of 2-chloro-6-methylanilineen_US
dc.typearticleen_US
dc.relation.journalMOLECULAR PHYSICSen_US
dc.contributor.departmentKırşehir Ahi Evran Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümüen_US
dc.identifier.volume107en_US
dc.identifier.issue3en_US
dc.identifier.startpage253en_US
dc.identifier.endpage264en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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