A. K. Srivastava, A. K. Pandey, S. K. Gangwar
Nov 1, 2014
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Influential Citations
6
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Journal
Journal of Atomic and Molecular Sciences
Abstract
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 areobtained 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 be- tween calculated frequencies and corresponding experimental values from FTIR spec- tra. The electronic properties of both conformers are also calculated and discussed.