Theoretical investigation on the mechanism of Ni ⁰ (acetylide carbanion)-ate complex-catalyzed C(sp ² )–F bond activation and the origin of the counterion effect on reactivity

DFT calculations reveal that C(sp 2 )–F bond activation proceeds via an inner-sphere Ni 0 -mediated S N Ar pathway enabled by a Ni 0 (acetylide carbanion)-ate complex, where acetylide coordination enhances nucleophilicity at the Ni 0 center.