Machine‐Assisted Preparation of a Chiral Diamine Ligand Library and In Silico Screening Using Ab Initio Structural Parameters for Heterogeneous Chiral Catalysts

Abstract

AbstractA ligand library containing 31 chiral diamines was synthesized using a flow‐based semiautomatic reductive amination system. These ligands were evaluated in a continuous‐flow asymmetric 1,4‐addition reaction with a heterogeneous Ni catalyst. Based on the experimental results of ab initio DFT calculations, a prediction model for enantioselectivities was successfully constructed. Furthermore, virtual screening of possible ligands was conducted to identify promising structures, which showed good enantioselectivities in experiments.magnified image