Conversion of Dinitrogen and Oxygen to Nitric Oxide Mediated by Triatomic Yttrium Cations: Reversible N-N Bond Switching

N2 is the primary nitrogen source of most pharmaceuticals, dyes, food treatment chemicals, etc.1,2 N2 activation and transformation are essential in industrial production and chemical research. However, the high bond dissociation energy (942 kJ/mol), the large HOMO-LUMO gap (10.82 eV), the negative electron affinity, and the high ionization energy (15.58 eV) make N2 molecules very inert. Thus, artificial nitrogen fixation has emerged.3 Nitric oxide (NO), which is one of the important products of nitrogen conversion, is the basic raw material for the production of fertilizers and explosives. Synthesis of NO direct from N2 and O2, rather than from the intermediate NH3 produced from the Haber- Bosch process, is tantalizing. Therefore, many studies on the (HNO3), carbamide (CH4N2O) to adiponitrile [NC(CH2)4CN], are highly expected and extensively used in the