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.

Ambrish K. Srivastava, Anoop K. Pandey, Shashi K. Gangwar & Neeraj Misra. (2019). 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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