سال انتشار: ۱۳۹۳
محل انتشار: پنجمین کنگره بین المللی نانو و فناوری نانو (ICNN2014)
تعداد صفحات: ۴
N Shadmani – Young Researchers and Elite Club, Rasht Branch, Islamic Azad University, Rasht, Iran
Z Yousefian – Department of Chemistry, Faculty of Science, Islamic Azad University, Yadegar-e- Imam Khomeini (RAH)Branch, Tehran, Iran
In this study, we investigated the binding of Clonidine drug (C9H9Cl2N3) with zigzag single walled carbon nanotubes(SWCNTs) (5, 0) by theoretical methods of theory (NMR, NBO calculations) using Gaussian 09 software package.The calculated NMR parameters exhibit that Cl57 and H83 atoms have the highest and smallest anisotropic magneticshielding (σaniso) constants. The plots of σiso, σaniso and η indicated all shielding values but Δσ, δ show more negativeshielding values at the HF in 6-31g *basis set.In addition, a specific voltage difference could be also estimated concerning the constant values of the coefficients ofa linear combination of s and p orbitals of different bonds (0.3 and 0.9). It is measured that the percent of s and p orbitalsfor variant bonds in drug-SWCNT systems are related to sp2 hybridization for atoms that is in corresponded to the intrinsicsp2 hybridization of atoms.