Comparison of Hartree Factor and Density Function Theory in Calculating Coating Constants and NMR Parameters of Chromate and Molecular Complexes with Alanine and Glycine

Document Type: Research Paper

Author

Department of Chemistry, Faculty of Sciences, Ibn Zohr University, Agadir- Morocco

Abstract

Chromium and molybdenum are intermediate elements of a periodic table group, both of which are both low but essential in nutrition because they play a key role in the metabolism of the chemical activity of the body. Anion analysis of these compounds in order to compare the properties of the elements of the periodic table in one The group is from the periodic table. In this paper, the quantum chemistry calculations related to the structural parameter of the two anions and the resulting complexes with glycine and alanine have been performed. The calculations have been done by HF and DFT methods and in the base series 6-31G *. NMR parameters and fixed tensors of coating and their changes have been considered. In this regard, the differences in the method in the accuracy of measurements have been considered.

Keywords

References

[1] H. Mimura, H. Ohta, K. Akiba, J. Nucl.Sci. and Tech., 39, 1008 (2002).

[2] W.W. Yang, G.S. Luo, X.C. Gong, Sep.Purif. Technol., 43, 175 (2005).

[3] S. Kiyoyama, S. Yonemura, M. Yoshida etal, Reactive & Functional Polymers, 67, 522 (2007).

[4] C. Fonseca, C. Araneda, M. Yazdani- Pedram etal, J. Chil. Chem. Soc., 55 (2010).

[5] N.A. Ochoa, C. Illanes, J. Marchese, C. Basualto, F. Valenzuela, Sep. Purif. Technol.,52, 39 (2006).

[6] P.C. Hariharan, J.A. Pople, Mol. Phys., 27, 209 (1974).

[7] M.S. Gordon, Chem. Phys. Lett., 76, 163 (1980).

[8] M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven, Jr., K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J.Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H.Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M.Ishida, T. Nakajima,Y. Honda, O. Kitao, H. Nakai, M. Klene, X.Li, J.E. Knox, H.P. Hratchian, J.B. Cross,C. Adamo, J. Jaramillo, R.Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi,C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J.Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K.Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu,A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al- Laham,C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W.Wong, C. Gonzalez, J.A. Pople, GAUSSIAN 03, Revision B.04, Gaussian, Inc., Pittsburgh PA, 2003.

 [9] E. Kamio, Y. Fujiwara, M. Matsumoto, F. Valenzuela, K. Kondo, Chem. Eng. J., 139,93 (2008).

[10] J. Stas, A. Dahdouh, H. Shlewit, S. Khorfan, Hydrometallurgy, 65, 23 (2002).

[11] SK. Singh, PS. Dhami, SC. Tripathi, A. Dakshinamoorthy, Hydrometallurgy, 95, 170 (2009).

International Journal of New Chemistry

Volume 4, Issue 1
Winter 2017
Pages 17-27

Files

Share

How to cite

Statistics