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

1.
Key Laboratory for Molecular Design and Nutrition Engineering of Ningbo City, Ningbo Institute of Technology, Zhejiang University, Ningbo 315100,;
2.
Department of chemistry, Zhejiang University, Hangzhou 310027;
3.
College of Biology and Environment Protection, Zhejiang Shuren University, Hangzhou 310015

Received Date: 9 May 2004

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.
- Density function theory,
- reaction mechanism,
- solvent effect,
- 1,3-H shift,
- proton transify,
- 1,5-H shift
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