Rational design of the nickel‐borane complex for efficient hydrogenation of styrene

Abstract The Ni‐B complex 1 BCF with a facilely accessible monophosphine (P t Bu 3 ) unit was theoretically designed, which was found to be more active than that with an ambiphilic ligand for hydrogenation of styrene. Substituting P t Bu 3 with a stronger electron donating ligand N‐heterocyclic carbene largely improves the activity of the Ni‐B complex.