Asymmetric Transfer Hydrogenation of Acetophenone N‑Benzylimine Using [RuIICl((S,S)‑TsDPEN)(η6p‑cymene)]: A DFT Study

Asymmetric transfer hydrogenation of the acyclic imine acetophenone N-benzylimine was studied by means of computational chemistry. Calculated transition states offer an explanation of why this prochiral imine leads to the delivery of (S)-amine (when using (S,S)-TsDPEN ligand) rather than (R)-amine, which is common for endocyclic imines (e.g., substituted 3,4-dihydroisoquinolines or 3,4-dihydro-β-carbolines). This study extends our previous investigation of the so-called ionic mechanism.