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

Subject Areas :

Morteza Alihosseini ¹ , Morteza vahedpour ² , Mahsa Yousefian ³

1 - Department of Chemistry, University of Zanjan, Zanjan, P.O. Box 38791-45371, Iran
2 - Department of Chemistry, University of Zanjan, Zanjan, P.O. Box 38791-45371, Iran
3 - Department of Chemistry, University of Zanjan, Zanjan, P.O. Box 38791-45371, Iran

Received: 2021-12-26 Accepted : 2021-12-26 Published : 2020-02-01

Keywords: Acetonitrile, VOC, SOA, nitrogen trioxide, potential energy surface,

Abstract :

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. One product was obtained and the reaction pathway of the product was discussed and potential energy surface was plotted. The rate constant calculated at atmospheric pressure over the temperature range 300-2500 K. Finally formation of secondary organic aerosol has been discussed.