Theoretical Study on the Reaction Mechanism between Dichlorocarbene and Armchair Single-walled Carbon Nanotubes  

作　　者：LI Rui-Fang SHANG Zhen-Feng XU Xiu-Fang WANG Gui-Chang 

机构地区：[1]Department of Chemistry, Nankai University, Tianjin 300071, China

出　　处：《Chinese Journal of Structural Chemistry》2006年第9期1120-1128,共9页结构化学（英文）

基　　金：This work was supported by the National Natural Science Foundation of China (No. 20303010), NKStar HPC Program and the Science Foundation of Nankai University

摘　　要：The reaction mechanism between CC12 and armchair single-walled carbon nanotubes （ASWCNTs） （3,3） and （4,4） has been studied by semiempirical AM1 and ab initio methods. The activation barriers of CC12 adding to ASWCNT （3,3） and （4,4） are computed and compared. The lower barrier of CC12 forms cycloaddition isomer on （3,3） maybe because the strain energy of （3,3） is larger than that of （4,4）. Our theoretical results are consistent with the experimental results.The reaction mechanism between CC12 and armchair single-walled carbon nanotubes （ASWCNTs） （3,3） and （4,4） has been studied by semiempirical AM1 and ab initio methods. The activation barriers of CC12 adding to ASWCNT （3,3） and （4,4） are computed and compared. The lower barrier of CC12 forms cycloaddition isomer on （3,3） maybe because the strain energy of （3,3） is larger than that of （4,4）. Our theoretical results are consistent with the experimental results.

关 键 词：armchair single-walled carbon nanotubes DICHLOROCARBENE reaction mechanism theoretical study 

分 类 号：O[理学]