In this computational study the interaction of NO, NO, and NO with HO: [NO--HO], 1 , [NO--HO], 1 , and [NO--HO], 1 was analysed. The optimized geometries indicate that the relative position of NO and HO depends on the total charge: (ON--H-OH), (NO--H-OH), and (ON--OH). Moreover, atomic spin density along with frontier molecular orbitals help to identify the preferred reduction or oxidation sites on the nitric oxide.
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