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PubMed · 16953441

Localized and delocalized perfluorosemibullvalenes.

Hai-Shun Wu·Jianfeng Jia·Haijun Jiao
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Abstract

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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Base PairingCarbonChemistry, OrganicFluorocarbonsHydrogen BondingModels, ChemicalModels, MolecularMolecular ConformationPolycyclic CompoundsSoftwareStructure-Activity RelationshipThermodynamicsThymineJournal ArticleResearch Support, Non-U.S. Gov't

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Hai-Shun Wu, Jianfeng Jia, Haijun Jiao. 2006-09-05. Localized and delocalized perfluorosemibullvalenes.. https://doi.org/10.1007/s00894-006-0142-y

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