TY - JOUR ID - 14739 TI - Investigation of Chemical Properties in Fullerene Derivatives of Fluoxetine Drug : A DFT Study JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Ahmadi, Roya AU - Salmaniha, Mahnaz AD - Department of Chemistry, College of chemistry, Shahr-E-Rey Branch, Islamic Azad University, Tehran, Iran. Y1 - 2014 PY - 2014 VL - 1 IS - 4 SP - 151 EP - 159 KW - Fluoxetine KW - Fullerenes KW - Chemical potential KW - Nano drug carriers DO - 10.22034/ijnc.2014.14739 N2 - 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 UR - https://www.ijnc.ir/article_14739.html L1 - https://www.ijnc.ir/article_14739_36015a5e2282e800cfa333fc62ccfd92.pdf ER -