A computational study of the combinatorial addition of oxygen to buckminsterfullerene

被引：17

作者：

Curry, NP ^{[1
]}

Doust, B ^{[1
]}

Jelski, DA ^{[1
]}

机构：

[1] SUNY Coll Fredonia, Dept Chem, Fredonia, NY 14063 USA

来源：

JOURNAL OF CLUSTER SCIENCE | 2001年 / 12卷 / 02期

关键词：

buckminsterfullerene epoxides; extended Huckel; epoxide addition;

D O I：

10.1023/A:1016644300709

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

All possible isomers of C60Ox have been investigated for x = 1, 2, and 3. The method used is a modified extended Huckel method. There is a single C60O isomer, 8 unique C60O2 isomers, and 47 unique C60O3 isomers. It is found that a single C60O2 isomer is much more stable than the remaining 7 and that 3 C60O3 isomers are more stable than the remaining 44. A qualitative reason for these results is proposed. The results indicate that the three lowest-energy C60O3 isomers should exist in equilibrium at room temperature.

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收藏

页码：385 / 390

页数：6

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