Maddah Zadeh Darini, N., Ahmadi, R. (2015). Investigation of Chemical Properties in Fullerene Derivatives of Atenolol Drug: A DFT Study. International Journal of New Chemistry, 2(3), 228-233.
Nastaran Maddah Zadeh Darini; Roya Ahmadi. "Investigation of Chemical Properties in Fullerene Derivatives of Atenolol Drug: A DFT Study". International Journal of New Chemistry, 2, 3, 2015, 228-233.
Maddah Zadeh Darini, N., Ahmadi, R. (2015). 'Investigation of Chemical Properties in Fullerene Derivatives of Atenolol Drug: A DFT Study', International Journal of New Chemistry, 2(3), pp. 228-233.
Maddah Zadeh Darini, N., Ahmadi, R. Investigation of Chemical Properties in Fullerene Derivatives of Atenolol Drug: A DFT Study. International Journal of New Chemistry, 2015; 2(3): 228-233.
Investigation of Chemical Properties in Fullerene Derivatives of Atenolol Drug: A DFT Study
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.
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