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 language | English (US) |
|---|---|
| Pages (from-to) | 1986-1990 |
| Number of pages | 5 |
| Journal | Angewandte Chemie - International Edition |
| Volume | 43 |
| Issue number | 15 |
| DOIs | |
| State | Published - Apr 2 2004 |
Keywords
- Conformation analysis
- Electronic structure
- Ethane
- Hyperconjugation
- Rotation barrier
- Steric hindrance
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