Validity of the weighted HOMO-LUMO energy separation as an index of kinetic stability for fullerenes with up to 120 carbon atoms

被引：102

作者：

Yoshida, M

Aihara, J ^{[1
]}

机构：

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

[2] Toyohashi Univ Technol, Dept Knowledge Based Informat Engn, Toyohashi, Aichi 4418580, Japan

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 1999年 / 1卷 / 02期

关键词：

D O I：

10.1039/a807917j

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：

The T value, a general index of kinetic stability defined as a HOMO-LUMO energy separation multiplied by the number of conjugated atoms, can be evaluated meaningfully for isolated-pentagon isomers of fullerenes with up to 120 carbon atoms. Fullerenes with 60 + 6k carbon atoms have one or more isolated-pentagon isomers with very large T values. Here, k is zero or any integer larger than unity.

引用

页码：227 / 230

页数：4

共 30 条

[1]

ACHIBA Y, 1995, MATER RES SOC SYMP P, V359, P3

[2] BOND RESONANCE ENERGY AND VERIFICATION OF THE ISOLATED PENTAGON RULE [J].