Theoretical Study on the Isomerization Mechanism of Enol Ester from 2-Acyl-1, 3-cyclohexanediones

Yan Hua WANG Jian Wei ZOU Bing ZHANG Min ZENG Gui Xiang HU Ke Wen ZHENG Qing Sen YU

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. shu
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. shu

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.

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  • 收稿日期:  2004-05-09
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