Computational Exploration of a Pd(II)-Catalyzed γ-C-H Arylation Where Stereoselectivity Arises from Attractive Aryl-Aryl Interactions.

The enantioselective Pd(II)-catalyzed γ-C-H arylation of picolinamides with a chiral BINOL phosphate ligand was explored using density functional theory (DFT). Enantioselectivity arises from attractive aryl-aryl interactions between the pseudoequatorial phenyl substituent of the substrate and the chiral BINOL phosphate ligand.