The Study of the Effect of Changing the Substituted on Eectron and Orbital Properties of the Drug 2-(naftalin-1-ilmetil)-4,5-dihidro-1H-imidazol on Nano Structure Fullerene Using Hartree- fock Method

Document Type : Research Paper

Author

Department of Chemistry, Faculty of Science, Shiraz University, Shiraz 71454, Iran.

Abstract

In this research work at The first compounds [C60- 2-(naftalin-1-ilmetil)-4,5-dihidro-1H-imidazol-C65-2X]+ (X=F,Cl,Br) were optimized. Then the calculation of natural bond orbitals was performed with the NBO technique. All calculations using Hartree- fock  the 6-31G * basis set using Gaussian 98 software and in gas phase has been done. The results showed that the energy levels of molecular orbital (HOMO & LUMO) in the RF has the lowest value. C65-X has a length of the shortest bond and the bond has most power. Comparison of the dipole moments of compounds shows this trend: RF> R-Cl> R-Br. Both ratio Core / charge and the valence / charge for carbon atoms 31, 55, 65 and 63 in the RF has the highest value.

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References

[1] R. Ahmadi, R. Soleymani, J. Phys. Theor. Chem., 10, 201 (2013).
[2] R. Krishnan, J. S. Binkley, R. Seeger, J. A.Pople, J. Chem. Phys. , 72, 650 (1980).
[3] A. J. H. Wachters, J. Chem. Phys., 52,1033 (1970).
[4] P. J. Hay, J. Chem. Phys. , 66, 4377 (1977).
[5] A. D. McLean, G. S. Chandler, J. Chem.Phys., 72, 5639 (1980).
[6] A. D. Becke, J. Chem. Phys., 98, 5648 (1993).
[7] D. A. Keleiman, Phy. Rev., 126, 1977 (1962).
[8] E. Runge, E. K. U. Gross, Phys. Rev. Lett.,52, 997 (1984).
[9] E. D. Glendening, A. E. Reed, J. E.Carpenter, F. Weinhold, 3.1. ed.
[10] A. E. Reed, F. Weinhold, J. Chem. Phys.,83, 1736 (1985).
[11] R. Ahmadi, S. Pourkarim, Int. J. Bio-Inorg. Hybr. Nanomater., 4, 249 (2015).
International Journal of New Chemistry
Volume 3, Issue 3
Summer 2016
Pages 62-68

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