Theoretical study of the reactivity of 4d transition metal ions with N2O

The reactions of 4d transition metal ions (except Tc and Cd) with N₂O on two potential energy surfaces, producing the metal oxide ion and N₂, are studied by means of density functional theory. The results indicate that the lowest energy path corresponds to the coordination of N₂O followed by the insertion of M⁺ into the N–O bond. The reaction mechanism between 4d transition metal ions and N₂O is an insertion–elimination mechanism. All products are formed in exothermic processes. The potential energy curve crossings, which dramatically affect reaction mechanisms, are discussed in detail.