Localized and delocalized perfluorosemibullvalenes

被引：0
作者：
Hai-Shun Wu
Jianfeng Jia
Haijun Jiao
机构：
[1] Shanxi Normal University,Department of Chemistry
[2] Leibniz-Institut für Katalyse e.V. an der Universität Rostock,undefined
来源：
Journal of Molecular Modeling | 2007年 / 13卷
关键词：
Semibullvalenes; DFT; Ab initio; Energy barrier;
D O I：
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学科分类号：
摘要：
On the basis of the experimental Gibbs free-energy barrier of the degenerate Cope arrangement in semibullvalene, B3P86 shows the best agreement, while B3LYP and MP2 underestimate and CCSD(T) overestimates the barrier. The substituent effect proposal by Hoffmann has been verified. In contrast to semibullvalenes with either localized energy-minimum structures or delocalized transition-state structures, perfluorosemibullvalene has both localized and delocalized energy-minimum structures that are very close in energy.
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页码：133 / 136
页数：3
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