Theoretical study of chemical properties of Fulleromethyldopa and derivatives
محل انتشار: اولین کنفرانس ملی نانو از سنتز تا صنعت
سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 297
نسخه کامل این مقاله ارائه نشده است و در دسترس نمی باشد
- صدور گواهی نمایه سازی
- من نویسنده این مقاله هستم
استخراج به نرم افزارهای پژوهشی:
شناسه ملی سند علمی:
NFSI01_121
تاریخ نمایه سازی: 17 آبان 1396
چکیده مقاله:
In recent years, many studies have been done on structure of fullerene derivatives as medicine nanocarrier compounds. In this work mechanical quantum calculations in theory level of B3lyp/6-31g* and HF/6-31G in the gas phase were performed on structural of methyl dopa (MD) and fulleromethyle dopa (FMD) with different halogen substitutions. In the other hand some different properties such as HOMO and LUMO levels, Chemical hardness, Energy gap, Conductivity, ΔNmax and Dipole moment value were studied. In addition, the activity of chemical sites such as acid and base site and the hydrogens of benzene ring were investigated. The result showed that the value of energy gap and chemical hardness decreased by linking structure of methyl dopa to fullerene (C60) and the value of Chemical potential, ΔNmax and Dipole moment were increased in fullerene methyl dopa (FMD). However, after binding of methyldopa to fullerene, acidic sites, it is more acidic than before link. In addition, the activities of the alkali site are reduced. These structures showed that change in substitution (X=F, Cl, Br and H) changed values of these parameters. These changes show dependency of the results on power of electro negativity and atomic radius of substitution X. Finally, the data were compared and discussed.
کلیدواژه ها:
نویسندگان
R Ahmadi
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran
S Pourkarim
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran