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Experimental and Computational Vibration Study of Amino Acids
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Experimental and Computational Vibration Study of Amino Acids

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Abstract:

Vibrational studies of amino acids experimentally and theoretically have been performed. The Semi-empirical methods optimization by PM6 and RM1 on the l- and d-amino acids (alanine, phenylalanine, aspartic and glutamic acid), showed no difference in energy between l-and d-isomers. The vibrational frequencies were calculated by semi-emprical methods (PM6 and RM1) and Ab Initio methods (B3LYP/6-31+G(d) and were scaled down by factors of 0.925 (RM1), 1.09 (PM6) and 0.89 (B3LYP/6-31+G(d)). The calculated and experimental vibrational frequencies have shown good general agreement.

Info:

Periodical:
International Letters of Chemistry, Physics and Astronomy (Volume 15)
Pages:
1-17
DOI:
https://doi.org/10.18052/www.scipress.com/ILCPA.15.1
Citation:
M. E. Mohamed and A. M.A. Mohammed, "Experimental and Computational Vibration Study of Amino Acids", International Letters of Chemistry, Physics and Astronomy, Vol. 15, pp. 1-17, 2013
Online since:
June 2013
Authors:
Musa E. Mohamed, Abdelhafeez M.A. Mohammed
Keywords:
Ab Initio Methods (B3LYP/6-31+G(d), Amino Acids, Semi-Empirical Methods (PM6 and RM1), Vibrational Studies
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Open Access

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