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| (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 |
| Theoretical Study on the (S)-N-methylprolinol-catalyzed Asymmetric Baylis-Hillman Reaction Between Methyl Vinyl Ketone and Benzaldehyde |
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| DOI： |
| 中文关键词: B3LYP 不对称Baylis-Hillman反应 (S)-N-甲基脯氨醇 甲基乙烯基酮 苯甲醛 |
| 英文关键词: B3LYP asymmetric Baylis-Hillman reaction (S)-N-methylprolinol methyl vinyl ketone benzaldehyde |
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| 中文摘要: |
| 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. |
| 英文摘要: |
| 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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