| Theoretical Study on the Isomerization Mechanism of Enol Ester from 2-Acyl-1, 3-cyclohexanediones |
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| 作者姓名： | YanHuaWANG JianWeiZOU BingZHANG MinZENG GuiXiangHU KeWenZHENG QingSenYU |
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| 作者单位： | [1]KeyLaboratoryforMolecularDesignandNutritionEngineeringofNingboCity,NingboInstituteofTechnology,ZhejiangUniversity,Ningbo315100 [2]KeyLaboratoryforMolecularDesignandNutritionEngineeringofNingboCity,NingboInstituteofTechnology,ZhejiangUniversity,Ningbo315100／／CollegeofBiologyandEnvironmentProtection,ZhejiangShurenUniversity,Hangzhou310015 [3]Departmentofchemistry,ZhejiangUniversity.Hangzhou310027 [4]KeyLaboratoryforMolecularDesignandNutritionEngineeringofNingboCity,NingboInstituteofTechnology,ZhejiangUniversity,Ningbo315100／／Departmentofchemistry,ZhejiangUniversity,Hangzhou310027 |
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| 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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| 关 键 词： | 异构化作用 烯醇酯 2-酰基-1 3-环已烷二酮 密度 反应机理 |
Theoretical Study on the Isomerization Mechanism of Enol Ester from 2-Acyl-1, 3-cyclohexanediones |
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| YanHuaWANG JianWeiZOU BingZHANG MinZENG GuiXiangHU KeWenZHENG QingSenYU.Theoretical Study on the Isomerization Mechanism of Enol Ester from 2-Acyl-1, 3-cyclohexanediones[J].Chinese Chemical Letters,2005,16(5):705-708. |
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| Authors: | Yan Hua WANG Jian Wei ZOU Bing ZHANG Min ZENG Gui Xiang HU Ke Wen ZHENG Qing Sen YU Key Laboratory for Molecular Design and Nutrition Engineering of Ningbo City Ningbo Institute of Technology Zhejiang University Ningbo |
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| Institution: | Yan Hua WANG1.3,Jian Wei ZOU1,Bing ZHANG2,Min ZENG1,Gui Xiang HU1,Ke Wen ZHENG2,Qing Sen YU1,2 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 3College of Biology and Environment Protection,Zhejiang Shuren University,Hangzhou 310015 |
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| 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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| Keywords: | Density function theory reaction mechanism solvent effect 1 3-H shift proton transify 1 5-H shift |
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