Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides

Nelson, David J. and Maseras, Feliu (2018) Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides. Chemical Communications. pp. 1-3. ISSN 1359-7345 (In Press)

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    Abstract

    Computational investigations of the reactions of [Ni(NHC)2] complexes with aryl halides show that the outcomes are governed by the steric impact of the ligand (NHC = N-heterocyclic carbene). Small ligands permit facile oxidative addition, leading to NiII complexes, while larger NHC ligands prevent coordination of the aryl halide and favour the halide abstraction to form NiI.