@article { author = {Aryayinejad, Nooshafarin}, title = {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}, journal = {International Journal of New Chemistry}, volume = {3}, number = {3}, pages = {74-78}, year = {2016}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2016.34987}, abstract = {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.}, keywords = {Lopressor Fullerenes,Chemical potential,Nano drug carriers}, url = {https://www.ijnc.ir/article_34987.html}, eprint = {https://www.ijnc.ir/article_34987_e4e1a487e758a583de1a92028e36574b.pdf} }