DFT Studies on the Effect of the Nature of the Aryl Halide Y−C6H4−X on the Mechanism of Its Oxidative Addition to Pd0L versus Pd0L2

The influence of the nature of the para substituent (Y) and halide (X = Cl, Br, I) of an aryl halide on the preferred reaction pathway and the number of ligands bound to Pd during the oxidative addition of p -Y−C 6 H 4 −X to Pd(0), which is critical to many Pd-catalyzed cross-coupling reactions, has been examined theoretically with the aid of DFT calculations.