Volume 5, Issue 4
Structural, Vibrational and Electronic Properties of cis and trans Conformers of 4-Hydroxy-l-Proline: A Density Functional Approach

Ambrish K. Srivastava, Anoop K. Pandey, Shashi K. Gangwar & Neeraj Misra

J. At. Mol. Sci., 5 (2014), pp. 279-288.

Published online: 2014-05

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  • 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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COPYRIGHT: © Global Science Press

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neerajmisra11@gmail.com (Neeraj Misra)

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@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} }
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 -

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.

Srivastava , Ambrish K.Pandey , Anoop K.Gangwar , Shashi K. and Misra , Neeraj. (2014). Structural, Vibrational and Electronic Properties of cis and trans Conformers of 4-Hydroxy-l-Proline: A Density Functional Approach. Journal of Atomic and Molecular Sciences. 5 (4). 279-288. doi:10.4208/jams.022214.041814a
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