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Theoretical study of the vibrational spectra of 2-chloropyridine metal complexes. I. Calculation and analysis of the IR spectrum of 2-chloropyridine

dc.contributorFen Edebiyat Fakültesi / Faculty of Letters and Sciences Fizik / Physicstr_TR
dc.contributor.authorBakiler, Meriç
dc.contributor.authorMaslov, I. V.
dc.contributor.authorAKYÜZ, SEVİM
dc.contributor.authorID136191tr_TR
dc.contributor.authorID10127tr_TR
dc.date.accessioned2018-08-31T13:22:41Z
dc.date.available2018-08-31T13:22:41Z
dc.date.issued1999-01-19
dc.description.abstractThe force field and the electrooptical parameters of 2-chloropyridine were determined by the refinement of the corresponding parameters of the pyridine molecule, for further use in the metal complexes study. During the refinement procedure, the results of semiempirical (MNDO) and ab initio (4-31G*) calculations were taken into account. Approximate normal coordinate analysis was performed on the basis of different theoretical calculations. Theoretical results predict significant mixing of the ring and CH modes. Nevertheless, there is qualitative agreement between normal mode assignments made upon quantum chemical calculations, force field refinement results and results based on earlier experimental information. Calculation of the IR intensities serves as an additional check of the force field quality. The interpretation of the IR intensities and contribution of various parts of the molecule to the total IR spectra is given.tr_TR
dc.identifier475tr_TR
dc.identifier475tr_TR
dc.identifier475tr_TR
dc.identifier.urihttps://doi.org/10.1016/S0022-2860(98)00491-8
dc.identifier.urihttps://hdl.handle.net/11413/2581
dc.language.isoen_UStr_TR
dc.publisherElseviertr_TR
dc.relationJournal of Molecular Structuretr_TR
dc.subject2-chloropyridinetr_TR
dc.subjectIR spectrumtr_TR
dc.subjectForce field refinementtr_TR
dc.titleTheoretical study of the vibrational spectra of 2-chloropyridine metal complexes. I. Calculation and analysis of the IR spectrum of 2-chloropyridinetr_TR
dc.typeArticletr_TR
dspace.entity.typePublication
relation.isAuthorOfPublication70600e97-ae14-4ca5-b357-0fd647a25331
relation.isAuthorOfPublication.latestForDiscovery70600e97-ae14-4ca5-b357-0fd647a25331

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