Publication:
Vibrational Spectroscopic Investigation Of Free And Coordinated 5-Aminoquinoline: The IR, Raman And DFT Studies

dc.contributor.authorÖzel, Ayşen E.
dc.contributor.authorÇelik, Sefa
dc.contributor.authorAKYÜZ, SEVİM
dc.contributor.authorIDTR110745tr_TR
dc.contributor.authorIDTR110147tr_TR
dc.contributor.authorIDTR10127tr_TR
dc.date.accessioned2016-05-02T13:58:01Z
dc.date.available2016-05-02T13:58:01Z
dc.date.issued2009-04-30
dc.description.abstractCombined experimental and computational vibrational spectra of 5-aminoquinoline (5-AQ) and its zinc chloride complex {Zn(5-AQ)(2)Cl-2}, together with the computational results of 5-AQ interacting with H2O through the ring nitrogen {5-AQ center dot H2O} have been reported. The geometry of the free 5-AQ were optimized using DFT method at B3LYP/6-31G(d,p) and 6-31++G(d,p) levels of theory. Coordinated 5-AQ molecules: {5-AQ center dot H2O} and {Zn(5-AQ)(2)Cl-2} were optimized using DFT/B3LYP/6-31G(d,p) level of theory. Harmonic and anharmonic vibrational frequencies and infrared intensities were calculated at the same level of theory. The fundamental vibrational modes were characterised depending on their total energy distribution (TED%). Coordination effects on 5-AQ vibrational frequencies were investigated. (C) 2009 Elsevier B.V. All rights reserved.tr_TR
dc.identifier.issn0022-2860
dc.identifier.scopus2-s2.0-67349172518
dc.identifier.urihttp://hdl.handle.net/11413/1257
dc.identifier.wos266574200078
dc.language.isoen
dc.publisherElsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands
dc.relationJournal Of Molecular Structuretr_TR
dc.subjectAb Initio Calculationstr_TR
dc.subjectDFTtr_TR
dc.subjectAminoquinolintr_TR
dc.subjectIR and Raman Spectratr_TR
dc.subjectVibrational Frequenciestr_TR
dc.subjectZn Halide Complextr_TR
dc.subjectDensity-Functional Theorytr_TR
dc.subjectFt-Ramantr_TR
dc.subjectComplexestr_TR
dc.subjectMoleculetr_TR
dc.subjectSpectratr_TR
dc.subjectTitreşim Frekanslarıtr_TR
dc.subjectZn Halojenür Kompleksitr_TR
dc.subjectYoğunluk Fonksiyonel Teorisitr_TR
dc.subjectKomplekslertr_TR
dc.subjectMolekültr_TR
dc.subjectSpektrumlartr_TR
dc.titleVibrational Spectroscopic Investigation Of Free And Coordinated 5-Aminoquinoline: The IR, Raman And DFT Studiestr_TR
dc.typeArticle
dspace.entity.typePublication
local.indexed.atWOS
local.indexed.atScopus
relation.isAuthorOfPublication70600e97-ae14-4ca5-b357-0fd647a25331
relation.isAuthorOfPublication.latestForDiscovery70600e97-ae14-4ca5-b357-0fd647a25331

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