The magnitude of hyperconjugation in ethane: A perspective from ab initio valence bond theory
The magnitude of hyperconjugation in ethane: A perspective from ab initio valence bond theory
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DOI：
10.1002/anie.200352931
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发表时间：
2004-01-01
影响因子：
16.6
通讯作者：
Gao, JL
中科院分区：
文献类型：
--
作者：
Mo, YR;Wu, W;Gao, JL
空间效应占主导地位：用从头算价键和块定域波函数方法估计了超共轭效应和空间效应对乙烷旋转势垒的贡献。结果表明，相对于重叠构象（见图），超共轭作用使交错构象稳定了约4 kJ mol-1，空间位阻是乙烷中有利于交错构象的主要驱动力。
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.