Experimental and Computational Vibration Study of Amino Acids

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

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

ILCPA > ILCPA Volume 15 > Experimental and Computational Vibration Study of...

< Back to Volume

Experimental and Computational Vibration Study of Amino Acids

Full Text PDF

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

Export:

RIS, BibTeX, Text

Distribution:

Open Access

This work is licensed under a
Creative Commons Attribution 4.0 International License

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 ).

Show More Hide

Cited By:

[1] E. Brindha, R. Rajasekaran, P. Aruna, D. Koteeswaran, S. Ganesan, "High wavenumber Raman spectroscopy in the characterization of urinary metabolites of normal subjects, oral premalignant and malignant patients", Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 171, p. 52, 2017

DOI: https://doi.org/10.1016/j.saa.2016.06.048

[2] W. Yi, J. Yu, Y. Xu, F. Wang, Q. Yu, H. Sun, L. Xu, Y. Liu, L. Jiang, "Broadband terahertz spectroscopy of amino acids", Instrumentation Science & Technology, Vol. 45, p. 423, 2017

DOI: https://doi.org/10.1080/10739149.2016.1270961

[3] M. Czapla, "Silicon amino acids", International Journal of Quantum Chemistry, Vol. 118, p. e25488, 2018

DOI: https://doi.org/10.1002/qua.25488

[4] M. Deka, D. Chowdhury, "Chiral carbon dots and their effect on the optical properties of photosensitizers", RSC Advances, Vol. 7, p. 53057, 2017

DOI: https://doi.org/10.1039/C7RA10611D

[5] B. Mekassa, M. Tessema, B. Chandravanshi, P. Baker, F. Muya, "Sensitive electrochemical determination of epinephrine at poly(L-aspartic acid)/electro-chemically reduced graphene oxide modified electrode by square wave voltammetry in pharmaceutics", Journal of Electroanalytical Chemistry, Vol. 807, p. 145, 2017

DOI: https://doi.org/10.1016/j.jelechem.2017.11.045

[6] F. Mojoudi, A. Hamidian, Y. Zhang, M. Yang, "Synthesis and evaluation of activated carbon/nanoclay/ thiolated graphene oxide nanocomposite for lead(II) removal from aqueous solution", Water Science and Technology, Vol. 79, p. 466, 2019

DOI: https://doi.org/10.2166/wst.2019.071

[7] O. Posudievsky, A. Kondratyuk, O. Kozarenko, V. Cherepanov, G. Dovbeshko, V. Koshechko, V. Pokhodenko, "Facile mechanochemical preparation of nitrogen and fluorine co-doped graphene and its electrocatalytic performance", Carbon, 2019

DOI: https://doi.org/10.1016/j.carbon.2019.06.031

[8] A. Mahanta, K. Barman, S. Jasimuddin, "Electrocatalytic oxidation of water by the immobilized [CuII(l-ala)(Phen)(H2O)]+ complex on a self-assembled NCS− modified gold electrode", RSC Advances, Vol. 9, p. 23939, 2019

DOI: https://doi.org/10.1039/C9RA02547B

[9] N. Rani, . Vikas, "Rotational and Vibrational analysis of astrophysically relevant isomeric species of proteinogenic Glutamic acid: A quantum-mechanical computational study", Journal of Molecular Spectroscopy, p. 111271, 2020

DOI: https://doi.org/10.1016/j.jms.2020.111271

Show More Hide