| 甲醇溶剂中Baylis-Hillman反应机理的DFT研究 |
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| 引用本文： | 樊建芬,杨春红,何梁君.甲醇溶剂中Baylis-Hillman反应机理的DFT研究[J].化学学报,2008,66(13):1523-1528. |
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| 作者姓名： | 樊建芬 杨春红 何梁君 |
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| 作者单位： | (苏州大学化学化工学院 苏州 215123) |
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| 基金项目： | 江苏高校有机化学国家级重点学科培育点基金 |
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| 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.
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| 关 键 词： | B3LYP supermolecularmodel Baylis-Hillmanreaction trimethylamine acraldehyde formaldehyde methanol |
| 收稿时间： | 2007-11-27 |
| 修稿时间： | 2008-1-4 |
DFT Study on the Mechanism of Baylis-Hillman Reaction in the Solvent of Methanol |
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| FAN Jian-Fen,YANG Chun-Hong,HE Liang-Jun.DFT Study on the Mechanism of Baylis-Hillman Reaction in the Solvent of Methanol[J].Acta Chimica Sinica,2008,66(13):1523-1528. |
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| Authors: | FAN Jian-Fen YANG Chun-Hong HE Liang-Jun |
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| Institution: | (Faculty of Chemistry and Chemical Engineering, Suzhou University, Suzhou 215123) |
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| Abstract: | 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. |
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| Keywords: | B3LYP supermolecular model Baylis-Hillman reaction trimethylamine acraldehyde formaldehyde methanol |
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