引用本文:
Yan Hua WANG, Jian Wei ZOU, Bing ZHANG, Min ZENG, Gui Xiang HU, Ke Wen ZHENG, Qing Sen YU. Theoretical Study on the Isomerization Mechanism of Enol Ester from 2-Acyl-1, 3-cyclohexanediones[J]. Chinese Chemical Letters,
2005, 16(5): 705-708.
Citation: Yan Hua WANG, Jian Wei ZOU, Bing ZHANG, Min ZENG, Gui Xiang HU, Ke Wen ZHENG, Qing Sen YU. Theoretical Study on the Isomerization Mechanism of Enol Ester from 2-Acyl-1, 3-cyclohexanediones[J]. Chinese Chemical Letters, 2005, 16(5): 705-708.

Citation: Yan Hua WANG, Jian Wei ZOU, Bing ZHANG, Min ZENG, Gui Xiang HU, Ke Wen ZHENG, Qing Sen YU. Theoretical Study on the Isomerization Mechanism of Enol Ester from 2-Acyl-1, 3-cyclohexanediones[J]. Chinese Chemical Letters, 2005, 16(5): 705-708.

Theoretical Study on the Isomerization Mechanism of Enol Ester from 2-Acyl-1, 3-cyclohexanediones
摘要:
The present paper employed density function theory to investigate two reaction pathways for isomerization of enol ester proposed by Yang(path a) and the present authors(path a),respectively. The base catalytic effects of solvent triethylamine on these two reactions were also evaluated. It is demonstrated that path B is more preferable than path a due to low barrier height for the rate-determining step.
English
Theoretical Study on the Isomerization Mechanism of Enol Ester from 2-Acyl-1, 3-cyclohexanediones
Abstract:
The present paper employed density function theory to investigate two reaction pathways for isomerization of enol ester proposed by Yang(path a) and the present authors(path a),respectively. The base catalytic effects of solvent triethylamine on these two reactions were also evaluated. It is demonstrated that path B is more preferable than path a due to low barrier height for the rate-determining step.
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Key words:
- Density function theory
- / reaction mechanism
- / solvent effect
- / 1,3-H shift
- / proton transify
- / 1,5-H shift

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