ISC, DOAJ, CAS, Google Scholar......

Document Type : Research Paper


Department of Chemistry, Faculty of science, Islamic Azad University, Yadegar-e-Emam Branch, Tehran, Iran.


In this study, the drug atenolol on C60 fullerene were the drug and its derivatives were optimized fullerene. NBO and NMR for complex computations required in the HF/6-31G (d) and B3LYP/6-31G (d) quantum chemistry method was used. Mechanical quantum calculations in theory level of B3LYP/6-31G were performed on structure of atenolol and nano fullerene atenolol with different positions of linking. The properties such as energetic levels and stability, HOMO and LUMO levels, chemical hardness, chemical potential and electrophilicity values were studied.


1. K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, S.V. Dobonos, Science, 306 (2004) 666.
2. K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Nature, 438 (2005) 1970.
3. M. Terrones, A. Botello-Mendez, J. Campos-Delgado, F. Lopez-Urias, Nano Today, 5 (2010) 351.
4. B.C. Brodie, Ann. Chim. Phys, 59 (1860) 466.
5. W.S. Hummers, R.E. Offeman, J. Am. Chem. Soc, 80 (1958) 1339.
6. S. Stankovich, D.A. Dikin, G.H.B. Dommett, Nature, 442 (2006) 286.
7. Z. Gomez, R.T. Weitz, A.M. Bittner, M. Scolari, A. Mews, Nano Letters, 7 (2007) 3499.
8. W.W. Cai, R.D. Piner, F.J. Stedemann, S. Park, R.S. Ruoff, Journal of Physical Chemistry, 321 (2008) 1815.
9. W. Gao, L.B. Alemany, L. Ci, P.M. Ajayan, Nature Chemistry, 1 (2009) 403.
International Journal of New Chemistry N. Maddah Zadeh Darini et al
Submit the manuscript to
Page 233
10. G.C. Barrette, D.T. Elmore, Amino Acids and Peptides, Cambridge University Press, (1998).
11. R.W. Fuller, K.W. Perry, B.B. Molloy, Life Sciences, 15 (1974) 1161.
12. K. Groshan, R.D. Blakely, E. Richelson, European Journal of Pharmacology, 340 (1997) 249.
13. E.P. Pälvimäki, B.L. Roth, H. Majasuo, et al, Psychopharmacology, 126 (1996) 234.
14. N. Narita, K. Hashimoto, S. Tomitaka, Y. Minabe, European Journal of Pharmacology, 307 (1996) 117.
15. K. Hashimoto, Central Nervous System Agents in Medicinal Chemistry, 9 (2009) 197.