Photocatalytic C–F alkylation of trifluoromethyls using o-phosphinophenolate: mechanistic insights and substrate prediction

Abstract

Density functional theory computations reveal the radical mechanism of photocatalytic defluoroalkylation and hydrodefluorination of N-phenyl-2,2,2-trifluoromethylacetamide with o-phosphinophenolate (PO) cooperative catalysis. The energy gaps between singlet substrate LUMOs and triplet photocatalyst...