期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 138, 期 25, 页码 7910-7917出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.6b02825
关键词
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资金
- EPSRC
- Engineering and Physical Sciences Research Council [1375110] Funding Source: researchfish
BINOL-derived phosphoric acids provide effective asymmetric catalysis for many organic reactions. Catalysts based on this scaffold show a large structural diversity, especially in the 3,3' substituents, and little is known about the molecular requirements for high selectivity. As a result, selection of the best catalyst for a particular transformation requires a trial and error screening process, as the size of the 3,3' substituents is not simply related to their efficacy: the right choice is neither too large nor too small. We have developed an approach to identify and quantify structural features on the catalyst that determine selectivity. We show that the application of quantitative steric parameters (a new measure, AREA(theta), and rotation barrier) to an imine hydrogenation reaction allows the identification of catalyst features necessary for efficient stereoinduction, validated by QM/MM hybrid calculations.
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