Paper Titles

Experimental and Computational Vibration Study of Amino Acids
p.1

Preheated Fly-Ash Catalyzed Cyclization of Chalcones: Synthesis of some Substituted Pyrazole-1-Carbothioamides and Spectral Correlations in 3-(3,4-Dichlorophenyl)-5-(Substituted Phenyl)-4,5-Dihydro-1H-Pyrazole-1-Carbothioamides
p.18

Kinetics, Dynamics and Energy of Solid on the Example of a Tool Fixed Flexibly: Part 1 – Kinetics
p.35

Defluoridation of Drinkable Water “Comparative Study and Parameter Influent”
p.48

Chemical Composition and Antibacterial Activity of Essential Oil of Marrubium vulgare from Eastern Algeria
p.61

The Beam Current Considerations in SEM Accordance to Mirror Effect Phenomenon
p.70

Hypothetic Life Detected on the Planet Venus
p.76

Development of Electrically Conductive Nanocrystalline Thin Film for Optoelectronic Applications
p.90

Advanced Patented Protective Nanomaterials and Coatings
p.102

HomeInternational Letters of Chemistry, Physics and...International Letters of Chemistry, Physics and...Experimental and Computational Vibration Study of...

Experimental and Computational Vibration Study of Amino Acids

Article Preview

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.

By email Full Text Pdf

Info:

Periodical:

International Letters of Chemistry, Physics and Astronomy (Volume 15)

Pages:

1-17

DOI:

https://doi.org/10.56431/p-177d2l

Citation:

Cite this paper

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

Export:

RIS, BibTeX

Permissions:

Creative Commons CC BY 4.0

* - Corresponding Author

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

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

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

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

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

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

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

[8] 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.

DOI: 10.1016/0009-2614(95)00190-f

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

[10] 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.

DOI: 10.1016/0022-2860(93)07907-e

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

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

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

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

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

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

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

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

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

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

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

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

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

[24] Ochterski J. W., Vibrational Analysis in Gaussian, Gaussian Inc. Pittshurg, PA, 2000.

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

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

[27] 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 )