سال انتشار: ۱۳۹۳
محل انتشار: پنجمین کنگره بین المللی نانو و فناوری نانو (ICNN2014)
تعداد صفحات: ۳
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
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.