Fullerene (C20) as a potential Nano carrier for the delivery of Procarbazine: A DFT study
Article Type:
Research/Original Article (بدون رتبه معتبر)

In this study, adsorption of procarbazine on the surface of fullerene (C20) was studied computationally. For this purpose, the structures of fullerene (C20), procarbazine and the derived products from the interaction of procarbazine with fullerene at three different configurations were optimized geometrically. Then, IR and frontier molecular orbital calculations were implemented on them in the temperature range of 278-314 K at 3˚ intervals. The obtained thermodynamic parameters including Gibbs free energy changes (ΔGf), and formation enthalpy alterations (ΔHf) have revealed that the adsorption of procarbazine is exothermic, spontaneous, one-sided and experimentally feasible at the both evaluated configurations. The influence of temperature on the thermodynamic factors of the desired process was also inspected and the results indicate that 298.15 K is the best temperature for the fullerene (C20) substitution on procarbazine. Some HOMO-LUMO related parameters such as energy gap, electrophilicity, chemical hardness, maximum transferred charge index (ΔNmax) and chemical potential were also calculated and discussed in details.

International Journal Of Bio-Inorganic Hybrid Nanomaterials, Volume:11 Issue: 3, Autumn 2022
105 to 111
دانلود و مطالعه متن این مقاله با یکی از روشهای زیر امکان پذیر است:
اشتراک شخصی
با عضویت و پرداخت آنلاین حق اشتراک یک‌ساله به مبلغ 990,000ريال می‌توانید 70 عنوان مطلب دانلود کنید!
اشتراک سازمانی
به کتابخانه دانشگاه یا محل کار خود پیشنهاد کنید تا اشتراک سازمانی این پایگاه را برای دسترسی نامحدود همه کاربران به متن مطالب تهیه نمایند!
  • حق عضویت دریافتی صرف حمایت از نشریات عضو و نگهداری، تکمیل و توسعه مگیران می‌شود.
  • پرداخت حق اشتراک و دانلود مقالات اجازه بازنشر آن در سایر رسانه‌های چاپی و دیجیتال را به کاربر نمی‌دهد.
In order to view content subscription is required

Personal subscription
Subscribe magiran.com for 50 € euros via PayPal and download 70 articles during a year.
Organization subscription
Please contact us to subscribe your university or library for unlimited access!