Mechanistic study on C(sp2)–F bond activation by Ni0(silyl)-ate complex: an outer-sphere pathway via Ni0-mediated nucleophilic aromatic substitution

DFT calculations and AIMD simulations reveal C(sp 2 )–F bond activation by a Ni 0 (silyl)-ate complex, involving an outer-sphere pathway via Ni 0 -mediated S N Ar.