| (S)-N-甲基脯氨醇催化甲基乙烯基酮与苯甲醛的不对称Baylis-Hillman反应的理论研究 |
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| 引用本文： | 杨春红,吴俊方,樊建芬.(S)-N-甲基脯氨醇催化甲基乙烯基酮与苯甲醛的不对称Baylis-Hillman反应的理论研究[J].盐城工学院学报(自然科学版),2013,26(4):41-46. |
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| 作者姓名： | 杨春红 吴俊方 樊建芬 |
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| 作者单位： | 盐城工学院化学与生物工程学院，江苏盐城，224051;盐城工学院化学与生物工程学院，江苏盐城，224051;苏州大学材料与化学化工学部，江苏苏州，215123 |
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| 摘 要： | 采用密度泛函DFT-B3 LYP方法在6-31＋G＊基组下研究了（S）-N-甲基脯氨醇催化甲基乙烯基酮与苯甲醛的不对称Baylis-Hillman反应,得到了反应中各物种的优化构型及其电子能量,获得了反应势能面,同时考虑水和1,4-二氧六环的溶剂效应,解释了该不对称反应的立体选择性.
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| 关 键 词： | B3LYP 不对称Baylis-Hillman反应 （S）-N-甲基脯氨醇 甲基乙烯基酮 苯甲醛 |
Theoretical Study on the (S)-N-methylprolinol-catalyzed Asymmetric Baylis-Hillman Reaction Between Methyl Vinyl Ketone and Benzaldehyde |
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| YANG Chun-hong;WU Jun-fang;FAN Jian-fen.Theoretical Study on the (S)-N-methylprolinol-catalyzed Asymmetric Baylis-Hillman Reaction Between Methyl Vinyl Ketone and Benzaldehyde[J].Journal of Yancheng Institute of Technology(Natural Science Edition),2013,26(4):41-46. |
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| Authors: | YANG Chun-hong;WU Jun-fang;FAN Jian-fen |
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| Institution: | Chemical and Biological Engineering College,Yancheng Institute of Technology;College of Chemistry,Chemical Engineering and Materials Science,Soochow University |
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| Abstract: | B3LYP /6- 31 + G* calculations have been carried out to study( S)- N- methylprolinol- catalyzed Baylis- Hillman reaction between methyl vinyl ketone and benzaldehyde. The optimized geometries and energies of all the species involved in the reaction were obtained and the relative energy profiles were completed. The solvent effect of H2O and 1,4- dioxane were involved. The calculation results revealed the enantioselectivity of the reaction. |
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| Keywords: | B3LYP asymmetric Baylis-Hillman reaction (S)-N-methylprolinol methyl vinyl ketone benzaldehyde |
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