A HUECKEL METHOD STUDY OF 74 CARBON C-60 CLUSTERS

被引：5

作者：

COULOMBEAU, C ^{[1
]}

RASSAT, A ^{[1
]}

机构：

[1] ECOLE NORM SUPER, CHIM LAB, F-75231 PARIS 05, FRANCE

来源：

JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE | 1991年 / 88卷 / 05期

关键词：

D O I：

10.1051/jcp/1991880665

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Huckel pi-energy of 73 C60 isomers of footballene 1 has been calculated. Footballene has been found to have the lowest pi-energy. Contrarily to earlier suggestions, a high symmetry is not a sufficient condition for stability. The presence of abutting pentagones is a destabilising factor: average destabilisation energy of 0,12-beta or 0,17-beta for a pair or a triple (resp.) of fused pentagones have been calculated. Although the high number of C60 isomers (> 10(25)) precludes any direct comparison, these results suggest that footballene is the most stable C60 molecule, in agreement with previous suggestions.

引用

页码：665 / 674

页数：10

共 11 条

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