Investigation of Chemical Properties in Fullerene Derivatives of Fluoxetine Drug : A DFT Study
Journal Title: International Journal of new Chemistry - Year 2014, Vol 1, Issue 4
Abstract
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
Authors and Affiliations
Roya Ahmadi; Mahnaz Salmaniha
Keywords
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