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

Journal of Chemical Reactivity and Synthesis

دوره 10، شماره 1، اردیبهشت 2020، صفحه 10-16   

نوع مقاله: Research Article

نویسندگان

Morteza Alihosseini^* ؛ Morteza vahedpour؛ Mahsa Yousefian

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

چکیده

This theoretical study investigated the oxidation reaction mechanism of acetonitrile as a volatile
organic 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.

کلیدواژه‌ها

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