Theoretical insights into Pd-catalyzed dual γ-1,1-C(sp 3 )–H activation of aliphatic carboxylic acids: mechanistic pathways, substituent influence on product selectivity, diastereoselectivity, and additive effects

DFT calculations were employed to explore the detailed reaction mechanism and the origins of the experimentally observed product, regio-, and diastereoselectivities in the Pd-catalyzed dual-γ-1,1-C(sp 3 )–H activation of aliphatic carboxylic acids.