Computational study of Chemical properties in fullerene Derivatives of Enalapril drug
محل انتشار: فصلنامه شیمی نوین، دوره: 2، شماره: 1
سال انتشار: 1394
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 436
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شناسه ملی سند علمی:
JR_IJNC-2-1_003
تاریخ نمایه سازی: 20 آبان 1397
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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نویسندگان
Roya Ahmadi
Department of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini(RAH) Shahre Rey Branch, Islamic Azad University,Tehran, Iran
Alireza Rezaie Asl
Department of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini(RAH) Shahre Rey Branch, Islamic Azad University,Tehran, Iran