@Article{JAMS-5-279, author = {Srivastava , Ambrish K.Pandey , Anoop K.Gangwar , Shashi K. and Misra , Neeraj}, title = {Structural, Vibrational and Electronic Properties of cis and trans Conformers of 4-Hydroxy-l-Proline: A Density Functional Approach}, journal = {Journal of Atomic and Molecular Sciences}, year = {2014}, volume = {5}, number = {4}, pages = {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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.022214.041814a}, url = {http://global-sci.org/intro/article_detail/jams/8294.html} }