期刊
CHEMICAL SCIENCE
卷 3, 期 4, 页码 1062-1069出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2sc00868h
关键词
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资金
- Swiss National Research Foundation [200020-126663]
- COST action D40 [C07.0097]
Recently, our group reported on the development of an unprecedented process in copper-catalyzed Asymmetric Allylic Alkylation. This method allowed for the quantitative transformation of a racemic substrate into an enantioenriched product. While a high level of asymmetric induction (up to 99% ee) was observed, the mechanistic understanding of the reaction remained fuzzy. In the present article, a thorough mechanistic analysis, based on computational investigations, led to the identification of the reaction pathway. Notably, it uncovered that both enantiomers of the starting material converged independently to the same product via two different mechanistic routes. This specific feature established this process as a rare example of Direct Enantioconvergent Transformation. Finally, the modelling results prompted a valuable improvement of the reaction, relying on the use of a more accessible range of substrates.
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