Sidewall epoxidation of single-walled carbon nanotubes: a theoretical prediction.
[reaction: see text] By means of a two-layered ONIOM approach, we predict that sidewall epoxidation of single-walled carbon nanotubes (SWNTs) with dioxiranes is viable. The SWNT epoxides thus produced could be precursors for further chemical modification of SWNTs, given the abundant and well-established chemistry of organic epoxides. This opens the door for routine chemical manipulation of SWNTs.
Lu
Xin
X
State Key Laboratory for Physical Chemistry of Solid Surface & Center for Theoretical Chemistry, Department of Chemistry, Xiamen University, Xiamen 361005, China. xinlu@xmu.edu.cn
Yuan
Qinghong
Q
Zhang
Qianer
Q