A Computational mechanistic study on the Ni-Catalyzed Asymmetric Alkynyl Propyl Hydroxyaminations: Origin of Enantioselectivity and Further Rational Design

DFT calculations were conduct to elucidate the catalytic mechanism of the target asymmetric propargylic substitution (APS) reaction. Moreover, we rationally designed a more efficient axial chiral phosphine ligand for the APS reaction.