Quantum Mechanical Predictions of the Stereoselectivities of Proline-Catalyzed 
Asymmetric Intermolecular Aldol Reactions

Bahmanyar, S.; Houk, K. N.; Martin, Harry J.; List, Benjamin

doi:10.1021/ja028812d

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Quantum Mechanical Predictions of the Stereoselectivities of Proline-Catalyzed Asymmetric Intermolecular Aldol Reactions

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Bahmanyar, S., Houk, K. N., Martin, H. J., & List, B. (2003). Quantum Mechanical Predictions of the Stereoselectivities of Proline-Catalyzed Asymmetric Intermolecular Aldol Reactions. Journal of the American Chemical Society, 125(9), 2475-2479. doi:10.1021/ja028812d.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0014-A4C7-7

Abstract

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.