Theoretical study of C20 fullerene dimerization:: a facile [2+2] cycloaddition

被引：24

作者：

Choi, CH ^{[1
]}

Lee, HI

机构：

[1] Kyungpook Natl Univ, Coll Nat Sci, Dept Chem, Taegu 702701, South Korea

[2] Kyungpook Natl Univ, Dept Chem Educ, Taegu 702701, South Korea

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 359卷 / 5-6期

基金：

新加坡国家研究基金会;

关键词：

D O I：

10.1016/S0009-2614(02)00735-2

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：

Dimerization of the GO cage was studied with HF and DFT methods. Eight dimers were found. Of these, open-[2+2] isomer turned out to be the most stable dimer. [2+2] isomer is the second most stable due to the high ring strain of the C-20 cage, in contrast to the case of C-60 dimers where [2+2] isomer is more stable. The number of inter-fullerene bonds varies from 1 to 4 in the eight isomers. Asymmetric stepwise reaction channel leading to the open-[2+2] isomer with no net activation barrier was found, showing that it is both thermodynamically and kinetically favorable. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：446 / 452

页数：7

共 25 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].