The magnitude of hyperconjugation in ethane: A perspective from Ab initio valence bond theory

Yirong Mo, Wei Wu, Lingchun Song, Menghai Lin, Qianer Zhang, Jiali Gao

Research output: Contribution to journalArticlepeer-review

135 Scopus citations

Abstract

Steric effect dominates: Ab initio valence bond and block-localized wavefunction methods are used to estimate the contributions of hyperconjugation and steric effects to the ethane rotation barrier. The results show that hyperconjugation stabilizes the staggered conformer by about 4 kJ mol -1 relative to the eclipsed form (see picture) and steric hindrance is the major driving force behind the favoring of the staggered conformation in ethane.

Original languageEnglish (US)
Pages (from-to)1986-1990
Number of pages5
JournalAngewandte Chemie - International Edition
Volume43
Issue number15
DOIs
StatePublished - Apr 2 2004

Keywords

  • Conformation analysis
  • Electronic structure
  • Ethane
  • Hyperconjugation
  • Rotation barrier
  • Steric hindrance

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