Theoretical study of oxidation of acetonitrile with nitrogen trioxide and formation of secondary organic aerosol

This theoretical study investigated the oxidation reaction mechanism of acetonitrile as a volatileorganic compound by nitrogen trioxide in formation of secondary organic aerosol. The B3LYP level with 6-311++G(3df,3pd) basis set was used to optimize geometries of reactants, products, and transition states. Oneproduct was obtained and the reaction pathway of the product was discussed and potential energy surface wasplotted. The rate constant calculated at atmospheric pressure over the temperature range 300-2500 K. Finallyformation of secondary organic aerosol has been discussed.

کلیدواژه ها:

VOC ، SOA ، acetonitrile ، nitrogen trioxide ، potential energy surface