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

Abstract

The Ni‐B complex 1BCF with a facilely accessible monophosphine (PtBu3) unit was theoretically designed, which was found to be more active than that with an ambiphilic ligand for hydrogenation of styrene. Substituting PtBu3 with a stronger electron donating ligand N‐heterocyclic carbene largely improves the activity of the Ni‐B complex.

Rational design of nickel–borane complexes for methane activation and functionalization

“…Recently, our group has theoretically designed several mono-phosphine ligand supported Ni–B complexes, which were found to be more active than the traditional ambiphilic ligand supported ones. 28 This encouraged us to apply these mono-phosphine ligand supported Ni–B complexes to the catalytic functionalization of methane (Scheme 1d). In this work, we firstly examined the activities of ambiphilic and mono-phosphine ligand supported Ni–B complexes in CH 4 activation through density functional theory calculations (Scheme 2).…”

“…The main reason for this is that the synthetic protocol of M-LA complexes with ambiphilic ligands is challenging. Our group has proposed a new strategy 28 for constructing easy to synthesize and efficient Ni–B complexes through DFT calculations, where easily available materials ( t Bu 3 P) 2 Ni and tris(pentafluorophenyl)borane () (BCF) were employed instead of a complicated ambiphilic ligand to build the Ni–B complex. By mixing ( t Bu 3 P) 2 Ni and BCF, the Ni–B complex 1 BCF with a monophosphine ligand was designed and demonstrated to be more active.…”