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dc.contributor.authorAkyüz, Sevim
dc.contributor.authorÇelik, Sefa
dc.contributor.authorÖzel, Ayşen
dc.contributor.authorKecel, Serda
dc.date.accessioned2016-09-06T10:48:42Z
dc.date.available2016-09-06T10:48:42Z
dc.date.issued2011-05-03
dc.identifier.issn0022-2860
dc.identifier.urihttp://hdl.handle.net/11413/1408
dc.description.abstractThe theoretical conformational analysis of cyclic dipeptide, cyclo(glycine-valine), which has anticancer activity, has been performed by molecular mechanics method, in order to examine the energetically optimal conformational states. The relative positions of the side chain residues of the stable conformations of dipeptide were obtained. The obtained geometry of the most stable conformation of the cyclo(Gly-Val) was optimized using DFT method at B3LYP/6-31++G(d,p) level of theory. Afterwards dimeric forms of the dipeptide were formed and energetically preferred conformations of dimers were investigated using the same method and the same level of theory. The experimental IR and micro-Raman spectra of solid cyclo(Gly-Val) were reported for the first time. The vibrational normal modes and associated wavenumbers. IR intensities and Raman activities of the monomeric and dimeric forms of the dipeptide were calculated using OFT method at B3LYP/6-31++G(d,p) level of theory and the results were compared with the experimental data. The total energy distributions (TED) of the vibrational modes were calculated by using Scaled Quantum Mechanical (SQM) analysis. Vibrational assignment was performed on the basis of calculated total energy distribution (TED) of the modes. (C) 2011 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.relationJournal Of Molecular Structuretr_TR
dc.subjectconformational analysistr_TR
dc.subjectcyclic dipeptidetr_TR
dc.subjectdensity functional theorytr_TR
dc.subjectIR and raman spectratr_TR
dc.subjectglycinetr_TR
dc.subjectvalinetr_TR
dc.subjectcrystal-structuretr_TR
dc.subjectramantr_TR
dc.subjectdiketopiperazinetr_TR
dc.subjectspectroscopytr_TR
dc.subjectmoleculetr_TR
dc.subjectkonformasyon analizitr_TR
dc.subjecthalkalı dipeptidtr_TR
dc.subjectyoğunluk fonksiyonu teorisitr_TR
dc.subjectIR ve Raman spektrumlarıtr_TR
dc.subjectglisintr_TR
dc.subjectvalintr_TR
dc.subjectkristal yapıtr_TR
dc.subjectdiketopiperazintr_TR
dc.subjectspektroskopisitr_TR
dc.subjectmolekültr_TR
dc.titleConformational Preferences, Experimental And Theoretical Vibrational Spectra Of Cyclo(Gly-Val) Dipeptidetr_TR
dc.typeArticletr_TR
dc.contributor.authorIDTR10127tr_TR
dc.contributor.authorIDTR110147tr_TR
dc.contributor.authorIDTR110745tr_TR
dc.contributor.authorIDTR110526tr_TR
dc.identifier.wos291066000055
dc.identifier.wos291066000055en
dc.identifier.scopus2-s2.0-79955479033
dc.identifier.scopus2-s2.0-79955479033en


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