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

Abstract 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 η O 1 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.

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