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dc.contributor.authorÖzel, Ayşen E.
dc.contributor.authorÇelik, Sefa
dc.contributor.authorAkyüz, Sevim
dc.contributor.authorKeçel, Serda
dc.date.accessioned2016-05-11T08:43:14Z
dc.date.available2016-05-11T08:43:14Z
dc.date.issued2010-05-26
dc.identifier.issn0924-2031
dc.identifier.urihttp://hdl.handle.net/11413/1308
dc.description.abstractIn this study detailed structure and vibrational spectra of free and coordinated 3-AQ (3-AQ = 3-aminoquinoline; C(9)H(8)N(2)) have been reported. Vibrational wavenumbers of free 3-AQ its Zn halide complexes {Zn(3-AQ)(2)X(2); where X = Cl or Br} and 3-AQ interacting with water molecules have been calculated using a harmonic approach at B3LYP/6-31G(d,p) and B3LYP/6-31++G(d,p) theory levels. The wavenumbers of free 3-AQ have also been calculated using a harmonic approach at B3LYP/6-31++G(d,p) theory levels. The fundamental vibrational modes were characterized by their total energy distribution (TED%). The Zn(3-AQ)(2)X(2) complexes have been prepared for the first time and their vibrational wavenumbers were reported, in comparison with the calculated results. Coordination through the ring nitrogen effects on the vibrational wavenumbers of 3-AQ were investigated and the coordination sensitive modes of 3-AQ were determined. It was found that, the wavenumber-shifts due to complex formation depend on the halogen group and decreases in the order Cl > Br for the Zn(3-AQ)(2)X(2) complexes. (C) 2010 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.subjectDensity functional analysis (DFT)tr_TR
dc.subject3-Aminoquinolinetr_TR
dc.subjectZinc halide complexestr_TR
dc.subjectVibrational wavenumberstr_TR
dc.subjectnormal-coordinate analysistr_TR
dc.subjectvibrational-spectratr_TR
dc.subject8-aminoquinolinetr_TR
dc.subjectassignmentstr_TR
dc.subjectÇinko-halojenür-kompleksleritr_TR
dc.subjecttitreşim dalgasayılarıtr_TR
dc.subjecttitreşim-spektrumlarıtr_TR
dc.titleInfrared And Raman Spectroscopic And Quantum Chemical Investigations Of Zinc Halide Complexes Of 3-Aminoquinolinetr_TR
dc.typeArticletr_TR
dc.contributor.authorIDTR110745tr_TR
dc.contributor.authorIDTR110147tr_TR
dc.contributor.authorIDTR10127tr_TR


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