Fig. 4. (A) Proposed mechanistic pathway in the absence of oxone (path A) and in the presence of oxone (path B), and via direct reductive elimination from Pd(iii) (path C); (B) DFT computed thermodynamics of reductive elimination to form C–I bond from intermediates 6-Cl, 8-Cl and from Pd(iii). All values in kcal mol⁻¹.