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

doi:10.1002/anie.200352931

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

146 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 language	English (US)
Pages (from-to)	1986-1990
Number of pages	5
Journal	Angewandte Chemie - International Edition
Volume	43
Issue number	15
DOIs	https://doi.org/10.1002/anie.200352931
State	Published - Apr 2 2004

Keywords

Conformation analysis
Electronic structure
Ethane
Hyperconjugation
Rotation barrier
Steric hindrance

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10.1002/anie.200352931

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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.",

keywords = "Conformation analysis, Electronic structure, Ethane, Hyperconjugation, Rotation barrier, Steric hindrance",

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T2 - A perspective from Ab initio valence bond theory

AU - Mo, Yirong

AU - Wu, Wei

AU - Song, Lingchun

AU - Lin, Menghai

AU - Zhang, Qianer

AU - Gao, Jiali

PY - 2004/4/2

Y1 - 2004/4/2

N2 - 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.

AB - 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.

KW - Conformation analysis

KW - Electronic structure

KW - Ethane

KW - Hyperconjugation

KW - Rotation barrier

KW - Steric hindrance

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

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