Computational study of Chemical properties in fullerene Derivatives of Enalapril drug

نویسندگان

  • Alireza Rezaie Asl
  • Roya Ahmadi
چکیده مقاله:

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.

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عنوان ژورنال

دوره 2  شماره 1

صفحات  198- 189

تاریخ انتشار 2015-06-01

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