SYMMETRICAL ISOMERS OF C60H36

被引：61

作者：

DUNLAP, BI ^{[1
]}

BRENNER, DW ^{[1
]}

SCHRIVER, GW ^{[1
]}

机构：

[1] EXXON CHEM CO,LINDEN,NJ 07036

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1994年 / 98卷 / 07期

关键词：

D O I：

10.1021/j100058a006

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：

Local density functional electronic structures of four isomers of C60H36, which have been proposed in the literature, are studied at geometries given by an empirical potential The conjugation of the unsaturated bonds is quite different in each structure, yet the ionization potentials of each are the same within 0.12 eV. There is even greater agreement among the electron affinities, which are negative. The tetrahedral isomer with four six-membered rings of unsaturated carbon atoms is energetically the most stable.

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页码：1756 / 1757

页数：2

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