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

Abstract

Soai, so good: The Soai reaction is the sole reported case of amplifying asymmetric autocatalysis. A mechanism is proposed for this reaction, supported by first-principle calculations, clarifying not only the reasons for the detected chiral induction and amplification, but also the roles performed by isopropyl groups, γ-pyridinic nitrogen atoms, and the δ-substituent.