سال انتشار: ۱۳۹۳

محل انتشار: پنجمین کنگره بین المللی نانو و فناوری نانو (ICNN2014)

تعداد صفحات: ۳

نویسنده(ها):

Z Yousefian – Department of Chemistry, Faculty of Science, Islamic Azad University, Yadegar-e- Imam Khomeini (RAH) Branch, Tehran, Iran
S Ghorbaninezhad – Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran
N Shadmani – Young Researchers and Elite Club, Rasht Branch, Islamic Azad University, Rasht, Iran

چکیده:

Nowadays, the use of nanotube is widely spread in the field of drug delivery. In this paper, bind betweensingle walled carbon nanotube (6, 6) with 5-Fluorouracil is investigated. Density function theory parameters were carriedout with Gauss view and Gaussian 03 by B3LYP/6-31G* standard basis set. The thermodynamic function (ΔG°, ΔH°,ΔS°) was obtained for composite A, B, and C at 298.15 K and 1 atm. The NBO analysis such as length bond, angle bond,E gap, atomic Mulliken charge (C, and N) were calculated for composites A, B, and C, respectively.