Atmospheric oxidation mechanism and kinetics of indole initiated by ?OH and ?Cl: a computational study

Abstract. The atmospheric chemistry of organic nitrogen compounds (ONCs) is great importance for understanding the formation carcinogenic nitrosamines, and ONC oxidation products might influence aerosol particle growth. Indole a polyfunctional heterocyclic secondary amine with global emission quantity almost equivalent to that trimethylamine, highest emission. However, indole remains unclear. Herein, reactions ?OH ?Cl, subsequent resulting radicals O2 under 200 ppt NO 50 HO2? conditions, were investigated by combination quantum chemical calculations kinetics modeling. results indicate addition dominant pathway reaction indole. both ?Cl H abstraction are feasible corresponding ?Cl. All favorably formed further react produce peroxy radicals, which mainly form organonitrates, alkoxy hydroperoxide products. Therefore, mechanism distinct from previously reported amines, primarily highly oxidized multifunctional compounds, imines or nitrosamines. In addition, can N-(2-formylphenyl)formamide (C8H7NO2), first time providing evidence identity C8H7NO2 mass peak observed in + experiments. More importantly, this study demonstrate despite forming abstracting an atom at N site, nitrosamines not produced reaction.