Unraveling the Mechanism of the Soai Asymmetric Autocatalytic Reaction by First-Principles Calculations:Induction and Amplification of Chirality by Self-Assembly of Hexamolecular Complexes

摘要

The Soai reaction,that is,the addition of diisopropylzinc to aromatic aldehydes(see Scheme 1 for an example),is the sole case of amplifying asymmetric autocatalysis reported to date.Its behavior stands out as a paradigm for absolute asymmetric synthesis and the origin of homochirality in nature,yet the underlying mechanism remains elusive,thus prompting us to investigate the reaction by computational methods.