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International Letters of Chemistry, Physics and Astronomy
Volume 15

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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:
September 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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Distribution:
Open Access

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References:

Suenram, R. D., Lovas F. J., J. Mol. Spectrosc. 72 (1978) 372.

Suenram, R. D., Lovas F. G., J. Am. Chem. Soc. 102 (1980) 7180.

Iijima K., Tanaka K., Onuma S., J. Mol. Struct. 246 (1991) 257.

Iijima K., Beagley B., J. Mol. Struct. 248 (1991) 133.

Ding Y., Krogh-Jespersen K., Chem. Phys. Lett. 199 (1992) 261.

Sambrano J. R., de Sousa A. R., Queralt J. J., Andrès J., Longo E., Chem. Phys. Lett. 294 (1998) 1.

Császár A. G., J. Phys. Chem. 100 (1996) 3541.

Reva I. D., Plokhotnichenko A. M., Stepanian S. G., Ivanov A. Y., Radchenko E. D., Sheina G. G., Blagoi Y. P., Chem. Phys. Lett. 232 (1995) 141.

Rosado M. T. S., Duarte M. L. R. S., Fausto R., J. Mol. Struct. 410(1997) 343.

Reva I. D., Plokhotnichenko A. M., Stepanian S. G., Ivanov A. Y., Radchenko E. D., Sheina G. G., Blagoi Y. P., J. Mol. Struct. 318 (1994) 1.

Foreman J. B., Frisch Æ., Exploring Chemistry with Electronic Stucture Methods, Second Edition, Gaussian, Pittsburgh, PA, (1996) 237.

Foresman J. B., Private communication, November 3 (1996).

Jensen J. H., Gordon M. S., J. Am. Chem. Soc. 117 (1995) 8159.

Cao X., Fischer G., in: Proceedings of the 22nd Annual Meeting of Australian Society for Biophysics, The Australian National University, Canberra, December, (1998).

Cao X., Fischer G., Spectrochim. Acta Part A 55 (1999) 2329-2342.

Rosado M. T. S., Duarte M. L. R. S., Fausto R., J. Mol. Struct. 410/411 (1997) 343-348.

Stepanian S. G., Reva I. D., Radchenko E. D., Adamowicz L., J. Phys. Chem. A 102 (1998) 4623-4629.

Santosh K., Amareshwar K. R., Rai S. B., Rai D. K., Singh A. N., Singh V. B., J. Mol. Struct. 791 (2006) 23-25.

Lopez N. J. T., Hemandez V., Ramirez F. J., Biopolymers 34 (2004)(8) 1065-1077.

Cao X., Fischer G., J. Mol. Struct. 519 (2000) 153-163.

Mahalakshmi R., Jesuraja S. X., Terome D. S., Cryst. Res. Technol. 41(8) (2006) 780-783.

Ramirez F. J., Lopez J. T. N., Spectrochimica Acta. A 51(2) (1995) 293-302.

Lopez Navarrete J. T., Bencivenni L., Ramondo F., Hernandez V., Ramiraz F. J., J. Mol. Struct. 330 (1995) 261-266.

Ochterski J. W., Vibrational Analysis in Gaussian, Gaussian Inc. Pittshurg, PA, (2000).

Lee C., Yang W., Parr R. G., Phys. Rev. B 37 (1988) 785.

Barthes M., Vik A. F., Spire A., Bordallo H. N., Eckert J., J. Phys. Chem. A 106 (2002) 5230.

Otavio V. C., Claudio A. T. S., Tiago G., Judith, F., Spectrochimica Acta. A 61(2) (2005) 337-345. ( Received 11 May 2013; accepted 15 May 2013 ).

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