甲醇溶剂中Baylis-Hillman反应机理的DFT研究  

DFT Study on the Mechanism of Baylis-Hillman Reaction in the Solvent of Methanol

作　　者：樊建芬[1] 杨春红[1] 何梁君[1] 

机构地区：[1]苏州大学化学化工学院,苏州215123

出　　处：《化学学报》2008年第13期1523-1528,共6页Acta Chimica Sinica

基　　金：江苏高校有机化学国家级重点学科培育点基金资助项目

摘　　要：在B3LYP/6-311++G**水平下计算研究了三甲胺催化的丙烯醛和甲醛在甲醇溶剂中的Baylis-Hillman反应,甲醇溶剂效应采用超分子模型研究,获得了反应中各物种的优化构型及其能量,探讨了甲醇溶剂中Baylis-Hillman反应的微观过程.B3LYP/6-311＋＋G^＊＊ calculations have been carried out to study the trimethylamine-catalyzed Baylis-Hillman reaction between acraldehyde and formaldehyde in the solvent of methanol using a supermolecular model. The optimized geometries and energies of all the species involved in the reaction were obtained, and the relative energy profile was completed. The microscopic process of the Baylis-Hillman reaction in the solvent of methanol was discussed.

关 键 词：B3LYP 超分子模型 Baylis—Hillman反应 三甲胺 丙烯醛 甲醛 甲醇 

分 类 号：O643.12[理学—物理化学] TQ638[理学—化学]