Weighted HOMO-LUMO energy separation as an index of kinetic stability for fullerenes

被引：173

作者：

Aihara, J ^{[1
]}

机构：

[1] Shizuoka Univ, Fac Sci, Dept Chem, Oya, Shizuoka 4228529, Japan

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 1999年 / 102卷 / 1-6期

关键词：

fullerenes; polyene reference; kinetic stability; HOMO-LUMO gap; HMO theory;

D O I：

10.1007/s002140050483

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 very simple but general index of kinetic stability, T, is proposed for pi-electron systems, which is defined as a highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy separation multiplied by the number of conjugated atoms. This new index can be justified by relating it to the approximate form of the superdelocalizability, an index of chemical reactivity defined by Fukui et al. It is best suited for predicting the kinetic stability of fullerenes. All isolable fullerene isomers have T values larger than 13.

引用

页码：134 / 138

页数：5

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