The magnitude of hyperconjugation in ethane: A perspective from ab initio valence bond theory | |
Mo, YR ; Wu, W ; Song, LC ; Lin, MH ; Zhang, Q ; Gao, JL ; Wu W(吴玮) | |
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/2288/61514] |
专题 | 化学化工-已发表论文 |
推荐引用方式 GB/T 7714 | Mo, YR,Wu, W,Song, LC,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 | Mo, YR.,Wu, W.,Song, LC.,Lin, MH.,Zhang, Q.,...&吴玮.(2004).The magnitude of hyperconjugation in ethane: A perspective from ab initio valence bond theory.http://dx.doi.org/10.1001/anie.200352931. |
MLA | Mo, YR,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). |
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