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Document Type : Research Paper


Department of Chemistry, University of Sistan & Baluchestan, Zahedan, Iran.


In this report, using computational methods of quantum mechanical the study of structural, electronic and orbitals properties of Catapres on nanostructured fullerenes using software Gaussian 98 is done.  At the     first compounds were optimized, then NBO calculations have been done. The results indicate changes of energy levels HOMO & LUMO, dipole moments, bond distance of N61-C62, N61-C62 and N61-C62 and the ratio Core / charge of halogens. Interesting that in all cases studied listed the lowest values for each case to combine computing with fluorine substitute  is concerned. All calculations is done in 6-31g* basis set in HF method and in gas phase.


[1] A. E. Reed, R. B. Weinstock, F. Weinhold,J. Chem. Phys., 83, 735 (1985).
[2] A. E. Reed, F. Weinhold, J. Chem. Phys.,78 4066 (1983).
[3] J. P. Foster, F. Weinhold, J. Am. Chem.Soc., 102, 7211 (1980).
[4] J. Chocholousova, V. V. Spirko, P. Hobza,Phys. Chem. Chem. Phys., 6, 37 (2004).
[5] C. R. Zhang, H. S. Chen, G. H. Wang,Chem. Res. Chinese, 20, 640 (2004).
[6] H. Cheng, J. Feng, A. Ren, J. Liu, Acta Chim. Sin., 60, 830 (2002).
[7] Y. Sun, X. Chen, L. Sun, X. Guo, W. Lu,Chem. Phys. Lett., 381, 397 (2003).
[8] R. G. Pearson, Chemical Hardness,Wiley-VCH: Oxford, 1997.
[9] R. G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press: New York, 1989.
[10] R. G. Parr, v. S. l. L, S. Liu, J. Am. Chem.Soc., 121, 1922 (1999).
[11] P. v. R. Schleyer, C. Maerker, A. Dransfeld,H. Jiao, N. J. R. v. E. Hommes, J Am. Chem.Soc., 118, 6317 (1996).
[12] J.O. McNamara, J.G. Hardman, L.E. Limbird, P.B. Molinoff, R.W Ruddon, A.G. Gilman (Eds.), The Pharmacological Basis of Therapeutics, 9th ed., McGraw-Hill, New York, pp. 461–486 (1990).
[13] R. Ahmadi, M. Salmaniha, Int. J. New. Chem., 4, 152 (2015).
[14] R. Ahmadi, T. Boroushaki, M. Ezzati, Int. J. Nano. Dimens., 6, 19 (2015).