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dc.contributor.authorÖzel, Ayşen E.
dc.contributor.authorKeçel, Serdal
dc.contributor.authorAkyüz, Sevim
dc.date.accessioned2016-04-25T08:16:07Z
dc.date.available2016-04-25T08:16:07Z
dc.date.issued2008-11-20
dc.identifier.issn0924-2031
dc.identifier.urihttp://hdl.handle.net/11413/1143
dc.description.abstractThe molecular structure, vibrational frequencies and the corresponding vibrational assignment of Zn(biq)X-2 (X = CI and Br; biq = 2,2'-biquinoline) have been studied by employing the hybrid density functional theory (B3LYP) method and the complete basis set (DFT) method together with the 6-31G(d,p) basis set for X = Cl and Br. The FT-IR (400-4000 cm(-1)) and Raman (100-3200 cm(-1)) spectra of compounds were recorded and compared with that of the calculated spectra, which allowed authors to assign most of the observed bands. It was demonstrated that cis conformer is suitable for the Zn(biq)X2 Compounds. The fundamental vibrational modes were characterized by their total energy distribution. The coordination effects on vibrational wavenumbers of biq were discussed in detail. (C) 2008 Elsevier B.V. All rights reserved.tr_TR
dc.language.isoen_UStr_TR
dc.publisherELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDStr_TR
dc.relationVIBRATIONAL SPECTROSCOPYtr_TR
dc.subjectAb Initio Calculationstr_TR
dc.subjectDFTtr_TR
dc.subject2,2 '-Biquinolinetr_TR
dc.subjectHalide Complexestr_TR
dc.subjectVibrational Frequenciestr_TR
dc.subjectNormal-Coordinate Analysistr_TR
dc.subjectBiquinolinetr_TR
dc.subjectQuinolinetr_TR
dc.subjectSpectratr_TR
dc.subjectAb Initio Hesaplamalarıtr_TR
dc.subjectHalojenür-Kompleksleritr_TR
dc.subjectTitreşim Frekanslarıtr_TR
dc.subjectAnalizi Koordinat Normaltr_TR
dc.subjectKinolintr_TR
dc.subjectSpektrumlarıtr_TR
dc.titleFT-IR and Raman Spectroscopic and Quantum Chemical Studies of Zinc Halide Complexes with 2,2 '-Biquinolinetr_TR
dc.typeArticletr_TR
dc.contributor.authorIDTR10127tr_TR
dc.contributor.authorIDTR110745tr_TR
dc.identifier.wos260974300013
dc.identifier.wos260974300013en


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