Oxidative addition transition states of Pd(0) complexes in polar solvent—a DFT study involving implicit and explicit solvation

Previous reports in the literature have suggested that concerted transition states for oxidative addition would not exist in solution. By contrast, this report describes the successful location of transition states for the oxidative addition of monoligated Pd(PtBu3), bisligated Pd(PtBu3)(MeCN), and anionic Pd(PtBu3)F− complexes to C–Cl and C–OTf of an aryl chloro triflate in polar solvent (MeCN). Optimizations were done with implicit solvation and a combined implicit/explicit solvation approach in which six acetonitrile molecules were additionally involved in the optimization. The geometries obtained from optimizations employing an implicit solvation model are structurally largely analogous to those found using a combination of implicit and explicit solvation.