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The Magnitude of Hyperconjugation in Ethane: A Perspective from Ab Initio Valence Bond Theory
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.
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Citations
Cited by
Geuenich, D., Hess, K., Köhler, F., & Herges, R. (2005) · Chemical Reviews · doi:10.1021/cr0300901 · Cited by 1,675
Block-Localized Wavefunction (BLW) Method at the Density Functional Theory (DFT) Level
Mo, Y., Song, L., & Lin, Y. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp0724065 · Cited by 298
Self-citationAlabugin, I. V., Gilmore, K. M., & Peterson, P. W. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.6 · Cited by 268
Theoretical Analysis of the Rotational Barrier of Ethane
Mo, Y., & Gao, J. (2007) · Accounts of Chemical Research · doi:10.1021/ar068073w · Cited by 194
Self-citationMo, Y., & Schleyer, P. V. R. (2006) · Chemistry – A European Journal · doi:10.1002/chem.200500376 · Cited by 158
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Metadata
- Authors
- Mo, Y., Wu, W., Song, L., Lin, M., Zhang, Q., & Gao, J.
- Venue
- Angewandte Chemie International Edition
- Publisher
- Wiley
- Published
- 2004-03-30
- Volume
- 43
- Issue
- 15
- Pages
- 1986-1990
- ISSN
- 1433-7851 (ISSN-L)
- 1521-3773
- OpenAlex
- W2114030802
- Cited by
- 160
- References
- 0
- FWCI
- 7.99
- Type
- journal article
- Language
- en
- Open access
- closed
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- Mo, Y., Wu, W., Song, L., Lin, M., Zhang, Q., & Gao, J. (2004). The Magnitude of Hyperconjugation in Ethane: A Perspective from Ab Initio Valence Bond Theory. Angewandte Chemie International Edition. https://doi.org/10.1002/anie.200352931
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