Ab initio molecular dynamics simulation of aqueous solution of nitric oxide in different formal oxidation states

•Ab initio molecular dynamics simulation of aqueous solution of nitric oxide in different oxidation states.•Nitrosonium cation has a shorter lifetime in aqueous solution than predicted experimentally.•Nitrosonium cation in aqueous solution promptly reacts forming nitrite.•Nitric oxide exists in equilibrium with a transient anion radical species in aqueous solution.•Nitroxide anion does not forms nitrosyl hydride within 20 ps of simulation.

Ab initio molecular dynamics simulations were used to investigate the early chemical events involved in the dynamics of nitric oxide (NO), nitrosonium cation (NO+) and nitroxide anion (NO−) in aqueous solution. The NO+ ion is very reactive in aqueous solution having a lifetime of ∼4 × 10−13 s, which is shorter than the value of 3 × 10−10 s predicted experimentally. The NO+ reacts generating the nitrous acid as an intermediate and the NO2− ion as the final product. The dynamics of NO revealed the reversibly formation of a transient anion radical species HONO−.

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