Organic functionalization of the sidewalls of carbon nanotubes by Diels-Alder reactions: A theoretical prediction

被引：76

作者：

Lu, X ^{[1
]}

Tian, F ^{[1
]}

Wang, NQ ^{[1
]}

Zhang, QN ^{[1
]}

机构：

[1] Xiamen Univ, Dept Chem, Inst Phys Chem, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China

来源：

ORGANIC LETTERS | 2002年 / 4卷 / 24期

关键词：

D O I：

10.1021/ol026956r

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

graphic The viability of the Diels-Alder (DA) cycloaddition of conjugated dienes onto the sidewalls of single-wall carbon nanotubes is assessed by means of a two-layered ONIOM(B3LYP/6-31G*:AM1) approach. Whereas the DA reaction of 1,3-butadiene on the sidewall of an armchair (5,5) nanotube is found to be unfavorable, the cycloaddition of quinodimethane is predicted to be viable due to the aromaticity stabilization at the corresponding transition states and products.

引用

页码：4313 / 4315

页数：3

共 30 条

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