TY - JOUR ID - 34987 TI - Computational Study of Chemical Properties in Fullerene Derivatives of (RS)-1-[4-(2-Methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol or Lopressor JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Aryayinejad, Nooshafarin AD - Department of Chemistry, Shahid Bahonar University of Kerman, P.O. Box 76175-133, Kerman, Iran . Y1 - 2016 PY - 2016 VL - 3 IS - 3 SP - 74 EP - 78 KW - Lopressor Fullerenes KW - Chemical potential KW - Nano drug carriers DO - 10.22034/ijnc.2016.34987 N2 - In this research at the first (RS)-1-[4-(2-Methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-oland 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_34987.html L1 - https://www.ijnc.ir/article_34987_e4e1a487e758a583de1a92028e36574b.pdf ER -