Ahmadi, R., Salmaniha, M. (2014). Investigation of Chemical Properties in Fullerene Derivatives of Fluoxetine Drug : A DFT Study. International Journal of New Chemistry, 1(4), 152-160.
Roya Ahmadi; Mahnaz Salmaniha. "Investigation of Chemical Properties in Fullerene Derivatives of Fluoxetine Drug : A DFT Study". International Journal of New Chemistry, 1, 4, 2014, 152-160.
Ahmadi, R., Salmaniha, M. (2014). 'Investigation of Chemical Properties in Fullerene Derivatives of Fluoxetine Drug : A DFT Study', International Journal of New Chemistry, 1(4), pp. 152-160.
Ahmadi, R., Salmaniha, M. Investigation of Chemical Properties in Fullerene Derivatives of Fluoxetine Drug : A DFT Study. International Journal of New Chemistry, 2014; 1(4): 152-160.
Investigation of Chemical Properties in Fullerene Derivatives of Fluoxetine Drug : A DFT Study
In this research at the first fluoxetine 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
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