A New Target for Synthesis: Theoretical Prediction for the Reaction between Boron Nitride Nanotube and Dichlorocarbene  

作　　者：李瑞芳 尚贞锋 王贵昌 许秀芳 

机构地区：[1]Chemistry Department of Nankai University

出　　处：《Chinese Journal of Structural Chemistry》2009年第1期113-119,共7页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China (No 20303010, 20273034 and 20673063);NKStar HPC Program The authors appreciate the assistance provided by Professor Zun-Sheng Cai

摘　　要：Understanding the chemistry of BNNT is a crucial step toward their ultimate practical 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） the mechanism of Reaction B is a two-step mechanism; （3） the difference in energy barriers suggests that the reaction of CCl2 with BNNT is easier than with CNT; （4） in reaction B, CCl2 prefers to attack the boron atom of BNNT first.Understanding the chemistry of BNNT is a crucial step toward their ultimate practical 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） the mechanism of Reaction B is a two-step mechanism; （3） the difference in energy barriers suggests that the reaction of CCl2 with BNNT is easier than with CNT; （4） in reaction B, CCl2 prefers to attack the boron atom of BNNT first.

关 键 词：carbon nanotube boron nitride nanotube DICHLOROCARBENE reaction mechanism theoretical study 

分 类 号：O621[理学—有机化学]