Energy-entropy interplay of C60F36 isomers

被引：8
|
作者：
Slanina, Z [1 ]
Uhlík, F
机构：
[1] Inst Mol Sci, Dept Theoret Studies, Okazaki, Aichi 4448585, Japan
[2] Acad Sinica, Inst Chem, Taipei 11529, Taiwan
[3] Charles Univ Prague, Sch Sci, Dept Phys & Macromol Chem, CZ-12843 Prague 2, Czech Republic
来源：
CHEMICAL PHYSICS LETTERS | 2003年 / 374卷 / 1-2期
关键词：
D O I：
10.1016/S0009-2614(03)00614-6
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：
C60F36 has been known to have five low-energy isomers though only three have been isolated. In order to clarify the situation, the entropy contributions are evaluated for the first time. The PM3-based thermodynamic calculations show negligible populations of the two not-observed isomers. A new, improved inter-isomeric energetics is deduced that reproduces the available observed concentration ratios. (C) 2003 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：100 / 103
页数：4
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