GROUND-STATE OF C84 - 2 ALMOST ISOENERGETIC ISOMERS

被引：126

作者：

RAGHAVACHARI, K

机构：

[1] AT and T Bell Laboratories, Murray Hill

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 190卷 / 05期

关键词：

D O I：

10.1016/0009-2614(92)85162-4

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 structures and stabilities of two low-energy isomers of C84 are reported. Among them, a D2d isomer with 11 distinct carbon atoms is found to be very slightly (0.3 kcal/mol) more stable than a D2 isomer with 21 distinct carbon atoms. The two forms are closely related to each other and have very similar properties. Both are significantly more stable (by 8 kcal/mol) than the D6h isomer which we considered previously. Topological arguments suggest that these are the most stable isomers of C84.

引用

页码：397 / 400

页数：4

共 15 条

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