Experimental and Computational Vibration Study of Amino Acids

Mohamed, Musa E.; Mohammed, Abdelhafeez M.A.

doi:10.18052/www.scipress.com/ILCPA.15.1

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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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Creative Commons Attribution 4.0 International License

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