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

Key Points

• This research aims to understand how the Ni0 (acetylide carbanion)-ate complex activates C(sp2)–F bonds.
• Performed DFT calculations to analyze the reaction mechanism.
• Investigated inner-sphere Ni0-mediated S N Ar pathway.
• Examined the role of acetylide coordination on nucleophilicity.
• C(sp2)–F bond activation occurs via a Ni0-mediated pathway.
• Acetylide coordination increases the nucleophilicity of the Ni0 center.
• Reactivity is influenced by the counterion effect.