Quantum Chemistry Studies on Reactivity of the 2-Amino-3-(3,4-Dihydroxyphenyl)Propanoic Acid Drug Linked to to C60

Document Type: Research Paper

Author

Department of Chemistry, Faculty of Sciences, University of Qom, Qom, Iran.

Abstract

In this research at the first 2-amino-3-(3,4-dihydroxyphenyl) propanoic aciddrug  drug and 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] R. Ahmadi, E. Farajpour, Ce. N., 37, 6 (2015).

[2] S. Sokolova, A. Luchow, J. B. Anderson,Chem. Phys. Lett., 323, 229 (2000).

[3] H. Prinzbach, A. Weiler, P. Landenberger,F. Wahl, J. Worth, L. T. Scott, M. D. Gelmont,D. Olevano, B. V. Issendorff, Nature, 60, 407(2000).

[4] D. Zeng, H. Wang, B. Wang, J. G. Hou,Appl. Phys. Lett., 77, 3595 (2000).

[5] J. Taylor, H. Guo, J. Wang, Phys. Rev. B, 63,121104 (2001).

[6] R. Gutierrez, G. Fagas, G. Cuniberti, F.Grossmann, R. Schmidt, K. Richter, Phys. Rev.

B, 65, 113410 (2002).

[7] C. Zhanga, W. Sun, Z. Caob, The Journal of Chemical Physics, 126, 144306 (2007).

[8] M. J. Frisch, G. W. Trucks, H. B. Schlegel,G. E. Scuseria, M. A. Robb, J. R. Cheeseman,J. A. Montgomery, Jr., T. Vreven, 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, Revision B.03 ed.,Gaussian, Inc., Pittsburgh PA,, 2003.