Fig. 6: Calculations for the reaction mechanism.
From: Asymmetric S=N-embedded polyaromatic construction via enantioselective Pd-catalyzed C–H activation
a The enantioselective C–H annulation of substrate 1a were investigated at the level of ωB97M-V/def2-TZVPP-SMD(2-methyl-2-propanol)//B3LYP-D3(BJ)/6-31G(d)-LANL2DZ. b The optimized structures and their relative Gibbs free energies of inner-/outer-sphere C–H activation transition states.
