TY - JOUR ID - 15631 TI - Computational Study of Chemical Properties in Fullerene Derivatives of Enalapril Drug JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Ahmadi, Roya AU - Rezaie Asl, Alireza AD - Department of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini(RAH) Shahre Rey Branch, Islamic Azad University,Tehran, Iran. Y1 - 2015 PY - 2015 VL - 2 IS - 1 SP - 17 EP - 26 KW - Enalapril KW - Fullerenes KW - Chemical potential KW - Nano drug carriers DO - 10.22034/ijnc.2015.15631 N2 - In this research at the first Enalapril 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), the coefficients of hybrid bonds (π, σ) and the orbital portion of the bonds p (π, σ) was performed. In another part, the valence electrons of atoms were compared. this drug as a major therapeutic category is Antihypertensive 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_15631.html L1 - https://www.ijnc.ir/article_15631_442eeabc1032c46c99d9442fe415e7fe.pdf ER -