Structural, Vibrational and Electronic Properties of cis and trans Conformers of 4-Hydroxy-l-Proline: A Density Functional Approach
Year: 2014
Author: Ambrish K. Srivastava, Anoop K. Pandey, Shashi K. Gangwar, Neeraj Misra
Journal of Atomic and Molecular Sciences, Vol. 5 (2014), Iss. 4 : pp. 279–288
Abstract
4-hydroxy-l-proline is formed by hydroxylation of proline, an amino acid found in protein, whose inhibition results in hair problems in human, causing scurvy disease. We report a theoretical study on cis and trans conformers of 4-hydroxy-l-proline using first principle density functional approach at B3LYP/6-31+G(d,p) level. The equilibrium structures of both conformers are obtained to analyze their vibrational properties. The calculated vibrational modes are assigned and interpreted on the basis of potential energy distribution analysis. A good correlation has been obtained between calculated frequencies and corresponding experimental values from FTIR spectra. The electronic properties of both conformers are also calculated and discussed.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.022214.041814a
Journal of Atomic and Molecular Sciences, Vol. 5 (2014), Iss. 4 : pp. 279–288
Published online: 2014-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 10
Keywords: 4-hydroxy-l-proline cis-trans conformers vibrational analysis density functional theory.
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