Quantum mechanical predictions of the stereoselectivities of proline-catalyzed asymmetric intermolecular aldol reactions
Quantum mechanical predictions of the stereoselectivities of proline-catalyzed asymmetric intermolecular aldol reactions
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DOI：
10.1021/ja028812d
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发表时间：
2003-03-05
影响因子：
15
通讯作者：
List, B
中科院分区：
文献类型：
--
作者：
Bahmanyar, S;Houk, KN;List, B
用量子力学方法预测了S-脯氨酸催化的环己酮与苯甲醛或与异丁醛的羟醛反应生成的四种立体异构体的比例。这些预测的实验测试提供了对溶液中复杂有机反应产物的量子力学预测的最新水平的评估。
Quantum mechanical calculations were employed to predict the ratio of four stereoisomeric products expected from two complex reactions involving the aldol reactions of cyclohexanone with benzaldehyde or with isobutyraldehyde catalyzed by (S)-proline. Experimental tests of these predictions provide an assessment of the state-of-the-art in quantum mechanical prediction of products of complex organic reactions in solution.