DFT study of Ni/NHC-catalyzed C–H alkylation of fluoroarenes with alkenes to synthesize fluorotetralins: mechanism, chemoselectivity of C–H vs. C–F bond activation, and regio- and enantioselectivities of C–H bond activation

DFT calculations clarified the mechanism of Ni/NHC-catalyzed C–H alkylation of alkene tethered fluoroarene and rationalized enantio-, regio- and chemoselectivities.