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丙烯醛和甲醛的Baylis-Hillman反应机理的DFT研究 被引量：2

DFT Study on Baylis-Hillman Reaction Mechanism of Acraldehyde and Formaldehyde
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摘要 采用密度泛函DFT-B3LYP方法在6-311++G**基组下计算研究了三甲胺催化的丙烯醛和甲醛的Baylis-Hillman反应的微观过程,获得了两种反应通道(分别对应于顺式-丙烯醛和反式-丙烯醛)的势能面.结合CH3OH溶剂效应,探讨了两种反应通道的微观机理. B3LYP/6-311 ＋ ＋ G＊＊ calculations were carried out to study the trimethylamine catalyzed Baylis-Hillman reaction between acraldehyde and formaldehyde. The potential energy profiles of two reaction channels （ corresponding to syn- and anti-acraldehyde） were obtained. Combined with the investigation of solvent effect of CH3OH, the mechanism of Baylis-Hillman reaction was explored.
作者 杨春红 樊建芬
机构地区 苏州大学化学化工学院
出处 《化学研究》 CAS 2007年第3期95-98,共4页 Chemical Research
基金 江苏高校有机化学国家级重点学科培育点经费资助
关键词 B3LYP Baylis-Hillman反应机理 三甲胺 丙烯醛 甲醛 B3LYP Baylis-Hillman reaction mechanism trimethylamine acraldehyde formaldehyde
分类号 O641 [理学—物理化学]
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参考文献14

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同被引文献31

  • 1Baylis, A. B.; Hillman, M. E. D. Ger. Patent 1972, 2155113
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化学研究
2007年 第3期

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