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.