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dc.contributor.authorAkkaya, Yasemin
dc.contributor.authorBalcı, Kubilay
dc.contributor.authorGören, Yeliz
dc.contributor.authorAkyüz, Sevim
dc.contributor.authorStricker, Moogega C.
dc.contributor.authorRitzhaupt, G.
dc.contributor.authorStover, D. D.
dc.contributor.authorCollier, W. B.
dc.date.accessioned2018-07-12T07:48:03Z
dc.date.available2018-07-12T07:48:03Z
dc.date.issued2015-10-05
dc.identifier.issn1386-1425
dc.identifier.urihttps://doi.org/10.1016/j.saa.2015.05.020
dc.identifier.urihttps://hdl.handle.net/11413/2026
dc.description.abstractIn this study based on vibrational spectroscopic measurements and Density Functional Theory (OFF), we aimed for a reliable interpretation of the IR and Raman spectra recorded for anserine in the solid phase and water (H2O) and heavy water (D2O) solutions. Initial DFT calculations at the B3LYP/6-31G(d) searched possible conformers of the anserine zwitterion using a systematic conformational search. The corresponding equilibrium geometrical parameters and vibrational spectral data were determined for each of the stable conformers (in water) by the geometry optimization and hessian calculations performed at the same level of theory using the polarized continuum model (PCM). The same calculations were repeated to determine the most energetically preferred dimer structure for the molecule and the associated geometry, force field and vibrational spectral data. The harmonic force constants obtained from these calculations were scaled by the Scaled Quantum Mechanical Force Field (SQM) method and then used in the calculation of the refined wavenumbers, potential energy distributions, IR and Raman intensities. These refined theoretical data, which confirm the zwitterion structure for anserine in the solid phase or aqueous solvents, revealed the remarkable effects of intermolecular hydrogen bonding on the structural properties and observed IR and Raman spectra of this molecule. (C) 2015 Elsevier B.V. All rights reserved.tr_TR
dc.language.isoen_UStr_TR
dc.publisherPergamon-Elsevier Science Ltd, The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1Gb, Englandtr_TR
dc.relationSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopytr_TR
dc.subjectAnserinetr_TR
dc.subjectVibrational spectratr_TR
dc.subjectHydrogen bondingtr_TR
dc.subjectSQMtr_TR
dc.subjectScaled wavenumberstr_TR
dc.subjectAb-Initiotr_TR
dc.subjectRaman-Spectratr_TR
dc.subjectForce-Fieldstr_TR
dc.subjectL-Histidinetr_TR
dc.subjectMolecular Geometriestr_TR
dc.subjectCarnosinetr_TR
dc.subjectDensitytr_TR
dc.subjectIrtr_TR
dc.subjectDipeptidestr_TR
dc.subjectComplexestr_TR
dc.titleA vibrational spectroscopy study on anserine and its aqueous solutionstr_TR
dc.typeArticletr_TR
dc.contributor.authorID175409tr_TR
dc.contributor.authorID54889tr_TR
dc.contributor.authorID10127tr_TR


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