A New Target for Synthesis: Theoretical Prediction for the Reaction between Boron Nitride Nanotube and Dichlorocarbene |
| |
Authors: | LI Rui-Fang SHANG Zhen-Feng WANG Gui-Chang XU Xiu-Fang |
| |
Affiliation: | Chemistry Department of Nankai University,Tianjin 300071,China |
| |
Abstract: | Understanding the chemistry of BNNT is a crucial step toward their ultimate pracileal use.A comparative study of Reactions A(ASWCNT(5,5)and CCl2)and B(ASWBNNT(5,5)and CCl2)have been performed by using ONIOM(B3LYP/6-31G*:AM1)method in Gaussian03 program package.The results show that(1)the two reactions are both exothermic;(2)themechanism of Reaction B is a two-step mechanism;(3)the difference in energy barriers suggeststhat the reaction of CCl2 with BNNT is easier than with CNT;(4)in reaction B,CCl2 prefers toattack the boron atom of BNNT first. |
| |
Keywords: | carbon nanotube boron nitride nanotube dichlorocarbene reaction mechanism theoretical study |
本文献已被 CNKI 维普 万方数据 等数据库收录! |