Theoretical investigation of thermal activation of methane by [Pd(H)(OH)]+

The dehydrogenation reaction of [Pd(H)(OH)]+ toward methane has been investigated theoretically. Both high- and low-spin states potential-energy surfaces for the reaction were built up by using density functional theory (DFT). As compared with the [PdH]+ system, there is having many features in common. Our calculations indicate that the ground-states species have low electron spin and low s population in the metal-center for the transition states. After extensive sampling of the potential-energy surfaces (PESs), the finding shows that the σ-complex assisted metathesis (σ-CAM) process favor energetically low-spin singlet state in a spin-conserving manner.