期刊
ORGANIC LETTERS
卷 19, 期 16, 页码 4199-4202出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.orglett.7b01782
关键词
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Conformational dynamics can define the function of organocatalysts. While the accepted mechanism of Schreiners catalyst features a double hydrogen bond to the substrate that only forms with the anti-anti conformation of its central thiourea group, our electronic-structure theory study reveals that binding of the model substrate methyl vinyl ketone prefers syn-anti conformations. We find a new mechanism featuring pi stacking interactions and highlight the need for extensive structure searches for flexible molecules, especially when aiming for structure-based design of catalytic activity.
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