Theoretical analysis of the rotational barrier of ethane

Yirong Mo, Jiali Gao

Research output: Contribution to journalArticle

143 Scopus citations

Abstract

The understanding of the ethane rotation barrier is fundamental for structural theory and the conformational analysis of organic molecules and requires a consistent theoretical model to differentiate the steric and hyperconjugation effects. Due to recently renewed controversies over the barrier's origin, we developed a computational approach to probe the rotation barriers of ethane and its congeners in terms of steric repulsion, hyperconjugative interaction, and electronic and geometric relaxations. Our study reinstated that the conventional steric repulsion overwhelmingly dominates the barriers.

Original languageEnglish (US)
Pages (from-to)113-119
Number of pages7
JournalAccounts of Chemical Research
Volume40
Issue number2
DOIs
StatePublished - Feb 1 2007

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