Nickel-catalyzed selective C1–C8 bond cleavage of benzocyclobutenones: theoretical insights into mechanism, substituent effects on regioselectivity, ligand effects on reactivity, and chemoselectivity

DFT calculations were performed to explore the mechanisms, the origins of substrate-controlled regioselectivity, ligand effects on reactivity, and chemoselectivity in the Ni(0)-catalyzed C1–C8 bond cleavage of benzocyclobutenones.