Theoretical study of the interaction of benzene with platinum atom and cation

An extensive ab initio study of the benzene-Pt and benzene-Pt+ complexes is presented. The benzene-Pt complex has been found to have a Cs equilibrium structure with Pt bonded to one of the CC bonds in a bridged position above the plane of benzene, while the cationic complex has a C6v structure. Covalent forces lead to the formation of the Pt-benzene molecular complex, while electrostatic interactions prevail in the case of the benzene-Pt+ complex. The reaction pathway of Pt+ towards benzene has been studied in both the ground and lowest excited states.