Theoretical study on the reaction mechanism between dichlorocarbene and armchair single-walled carbon nanotubes

被引：0

作者：

Li Rui-Fang ^{[1
]}

Shang Zhen-Feng ^{[1
]}

Xu Xiu-Fang ^{[1
]}

Wang Gui-Chang ^{[1
]}

机构：

[1] Nankai Univ, Dept Chem, Tianjin 300071, Peoples R China

来源：

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2006年 / 25卷 / 09期

关键词：

armchair single-walled carbon nanotubes; dichlorocarbene; reaction mechanism; theoretical study;

D O I：

暂无

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The reaction mechanism between CCl2 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 CCl2 adding to ASWCNT (3,3) and (4,4) are computed and compared. The lower barrier Of CCl2 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.

引用

页码：1120 / 1128

页数：9

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