Abstract
We report density functional theory studies on the CH-activation and functionalization of methane and propane by palladium (II) complexes with chelating bis(NHC) ligands. The combined experimental and computational results indicate that a palladium tetrahalogenido complex is the resting state of the reaction, while the CH-activation constitutes the rate-determining step of the catalytic cycle.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have