Bond-curvature effect of sidewall [2+1] cycloadditions of single-walled carbon nanotubes: A new criterion to the adduct structures

被引:49
作者
Li, Junqian [1 ]
Jia, Guixiao
Zhang, Yongfan
Chen, Yong
机构
[1] Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
[2] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
关键词
D O I
10.1021/cm060563v
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A unique property, bond curvature K, is proposed as a universal criterion for structures and reactivities of sidewall [2+1] cycloadditions of SWCNTs. B3LYP/ 6-31G* calculations for cycloadditions on various types of SWCNTs show that the binding energies of the open structures and the changes in C-C bond lengths of the 3MR structures increase linearly with K. When K is large, the open structure is formed, whereas when K is small, the formation of the configuration with a three-membered ring (3MR) is favorable. A boundary of K for producing different structures is about 1.5 nm(-1) for the tubes with moderate radii. The cycloaddition of CCl2 on any C-C bond of zigzag tubes with smaller K values will lead to adducts with 3MR structures, which clarifies the contradiction between the experimental phenomenon and previous theoretical predictions.
引用
收藏
页码:3579 / 3584
页数:6
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