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

作者：Venancio Mateus F; Rocha Willian R^*

来源：Chemical Physics Letters, 2015, 638: 9-14.

DOI：10.1016/j.cplett.2015.08.020

Ab initio molecular dynamics simulations were used to investigate the early chemical events involved in the dynamics of nitric oxide (NO center dot), nitrosonium cation (NO+) and nitroxide anion (NO-) in aqueous solution. The NO+ ion is very reactive in aqueous solution having a lifetime of similar to 4 x 10(-13) s, which is shorter than the value of 3 x 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 center dot revealed the reversibly formation of a transient anion radical species HONO center dot-.

• 出版日期2015-10-1