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dc.contributor.authorBalcı, Kubilay
dc.contributor.authorAkkaya, Yasemin
dc.contributor.authorAkyüz, Sevim
dc.contributor.authorCollier, W. B.
dc.contributor.authorStricker, Moogega C.
dc.contributor.authorStover, D. D.
dc.contributor.authorRitzhaupt, G.
dc.contributor.authorKoch, Andreas
dc.contributor.authorKleinpeter, Erich
dc.date.accessioned2018-07-18T07:50:39Z
dc.date.available2018-07-18T07:50:39Z
dc.date.issued2016-09
dc.identifier.issn0924-2031
dc.identifier.other1873-3697
dc.identifier.urihttps://doi.org/10.1016/j.vibspec.2016.08.003
dc.identifier.urihttps://hdl.handle.net/11413/2166
dc.description.abstractIn this study, the stable conformers of neutral anserine were searched by molecular dynamics simulations and energy minimization calculations using the MM2 force field. Thermochemical calculations at B3LYP/6-31G(d) level of theory followed these preliminary calculations. The results confirmed that neutral anserine has quite a flexible structure and many stable gauche and trans conformers at room temperature. Nevertheless, two are considerably more favourable in energy than the others and expected to dominate the gas-phase and matrix IR spectra of the molecule. The corresponding structural and vibrational spectral data for these two conformers of neutral anserine, whose relative stabilities were also examined by high-accuracy energy calculations carried out using G3MP2B3 method, and for the most stable conformer of anserine in zwitterion form were calculated at B3LYP/6-311++G(d,p) level of theory. The calculated harmonic force constants were refined using the Scaled Quantum Mechanical Force Field (SQM-FF) method and then used to produce the refined wavenumbers, potential energy distributions (PEDs) and IR and Raman intensities. These refined data together with the scaled harmonic wavenumbers obtained using another method, Dual Scale factors (DS), enabled us to correctly analyse the observed IR and Raman spectra of anserine and revealed the effects of conformation and zwitterionic tautomerism on its structural and vibrational spectral data. (C) 2016 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.subjectAnserinetr_TR
dc.subjectMatrix IR spectrumtr_TR
dc.subjectTautomerismtr_TR
dc.subjectSQM-FFtr_TR
dc.subjectDual scale factorstr_TR
dc.subjectAb-Initiotr_TR
dc.subjectRaman-Spectratr_TR
dc.subjectForce-Fieldstr_TR
dc.subjectMolecular Geometriestr_TR
dc.subjectL-Histidinetr_TR
dc.subjectCarnosinetr_TR
dc.subjectDensitytr_TR
dc.subjectIrtr_TR
dc.subjectComplexestr_TR
dc.subjectBindingtr_TR
dc.titleThe effects of conformation and zwitterionic tautomerism on the structural and vibrational spectral data of anserinetr_TR
dc.typeArticletr_TR
dc.contributor.authorID54889tr_TR
dc.contributor.authorID175409tr_TR
dc.contributor.authorID10127tr_TR
dc.identifier.wos384865000036
dc.identifier.wos384865000036en
dc.identifier.scopus2-s2.0-84983427002
dc.identifier.scopus2-s2.0-84983427002en


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