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

作　　者：YanHuaWANG JianWeiZOU BingZHANG MinZENG GuiXiangHU KeWenZHENG QingSenYU 

机构地区：[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

出　　处：《Chinese Chemical Letters》2005年第5期705-708,共4页中国化学快报（英文版）

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.

关 键 词：Density function theory reaction mechanism solvent effect 1 3-H shift proton  transify 1 5-H shift. 

分 类 号：O625.42[理学—有机化学]