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Author

Department of Chemistry, Shahid Bahonar University of Kerman, P.O. Box 76175-133, Kerman, Iran .

Abstract

In this research at the first (RS)-1-[4-(2-Methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-oland its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness (η), Thermodynamic Properties was determined and the coefficients of hybrid bonds (π, σ) and the orbital portion of the bonds p (π, σ) was performed. In another part, the core and the valence electrons of atoms were compared. This drug as a major therapeutic category is antidepressant drug. In this study of fullerenes, we used nano drug carriers. The data in tables and graphs and shapes were compared and discussed.

Keywords

[1] F.Colak, N.Atar, A.Olgun, Chem. Eng. J.,150, 122 (2009).
[2] R. Nadeem, M.H. Nasir, M.S. Hanif, Chem. Eng. J., 150, 40 (2009).
[3] K. Li, X. Wang, Bioresour. Technol., 10,2810 (2009).
[4]Y.S Ho, G. McKay, Process Biochem., 34, 451 (1999).
[5]A. Gucek, S. Sener, S. Bilgen, M. A. Mazmanci, J. Colloid Interf. Sci., 286, 53 (2005).
[6] F. Geiger, M. Stoldt, H. Schweizer, P. Bauerle, E. Umbach, Adv. Mat., 5, 922 (1993).
[7] F. Garnier, G. Horowitz, X. Peng, D. Fichou, Adv. Mat., 2, 592 (1990).
[8] P. bäurele In: K. Müllen and G. Wegner, Editors, Electronic Materials : The oligomer Approach, Wiley-VCH, Weinheim, NY, 105- 197 (1998)
[9] G. Horowitz, M.E. Hajlaoui, Adv. Mater., 12, 1046 (2000); H. Meng, J. Zheng, A.J. Lovinger, B.-C. Wang, P.G. Van Patten, Z. Bao, Chem. Mater., 15, 1778 (2003)
[10] 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.
[11] M. Mushrush, A. Facchetti, M. Lefenfeld, H.E. Katz, T.J.Marks, J. Am. Chem. Soc., 125, 9414 (2003).
[12] M. Pasini, S. Destri, W. Porzio, C. Botta, U. Giovanella, J. Mater. Chem., 13, 807 (2003);
[13] M. Suzuki, M. Fukuyama, Y. Hori, S.Hotta, J. Appl. Phys., 91, 5706 (2002).
[14] D. Pisignano, M. Anni, G. Gigli, R. Cingolani, M. Zavelani-Rossi, G.Lanzani, G.Barbarella, L. Favaretto, Appl. Phys. Lett., 81, 3534 (2002).
[15] L. Torsi, A.J. Lovinger, B. Crone, T. Someya, A. Dodabalapur, H.E. Katz, A.Gelperin, J. Phys. Chem. B., 106, 12563 (2002); J. Roncali, J. Mater. Chem., 9, 1875 (1999).