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

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	The magnitude of hyperconjugation in ethane: A perspective from ab initio valence bond theory
	Wu,W ; Mo,YR ; Gao,JL ; Zhang,Q ; Lin,MH ; Song,LC ; Lin MH(林梦海)
刊名	http://dx.doi.org/10.1001/anie.200352931
	2004
关键词	INTERNAL-ROTATION STAGGERED CONFORMATION BARRIERS ORIGIN BENZENE
英文摘要	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.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/62485]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Wu,W,Mo,YR,Gao,JL,et al. The magnitude of hyperconjugation in ethane: A perspective from ab initio valence bond theory[J]. http://dx.doi.org/10.1001/anie.200352931,2004.
APA	Wu,W.,Mo,YR.,Gao,JL.,Zhang,Q.,Lin,MH.,...&林梦海.(2004).The magnitude of hyperconjugation in ethane: A perspective from ab initio valence bond theory.http://dx.doi.org/10.1001/anie.200352931.
MLA	Wu,W,et al."The magnitude of hyperconjugation in ethane: A perspective from ab initio valence bond theory".http://dx.doi.org/10.1001/anie.200352931 (2004).