TY - JOUR
T1 - Structural, Vibrational and Electronic Properties of cis and trans Conformers of 4-Hydroxy-l-Proline: A Density Functional Approach
AU - Srivastava , Ambrish K.
AU - Pandey , Anoop K.
AU - Gangwar , Shashi K.
AU - Misra , Neeraj
JO - Journal of Atomic and Molecular Sciences
VL - 4
SP - 279
EP - 288
PY - 2014
DA - 2014/05
SN - 5
DO - http://doi.org/10.4208/jams.022214.041814a
UR - https://global-sci.org/intro/article_detail/jams/8294.html
KW - 4-hydroxy-l-proline, cis-trans conformers, vibrational analysis, density functional theory.
AB - <p style="text-align: justify;">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.</p>