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DOI	10.5194/acp-22-11543-2022
	Atmospheric oxidation mechanism and kinetics of indole initiated by center dot OH and center dot Cl: a computational study
	Xue, Jingwen; Ma, Fangfang; Elm, Jonas; Chen, Jingwen; Xie, Hong-Bin
发表日期	2022
ISSN	1680-7316
EISSN	1680-7324
起始页码	11543
结束页码	11555
卷号	22 期号:17 页码:13
英文摘要	The atmospheric chemistry of organic nitrogen compounds (ONCs) is of great importance for understanding the formation of carcinogenic nitrosamines, and ONC oxidation products might influence atmospheric aerosol particle formation and growth. Indole is a polyfunctional heterocyclic secondary amine with a global emission quantity almost equivalent to that of trimethylamine, the amine with the highest atmospheric emission. However, the atmospheric chemistry of indole remains unclear. Herein, the reactions of indole with center dot OH and center dot Cl, and subsequent reactions of resulting indole radicals with O-2 under 200 ppt NO and 50 ppt HO2 center dot conditions, were investigated by a combination of quantum chemical calculations and kinetics modeling. The results indicate that center dot OH addition is the dominant pathway for the reaction of center dot OH with indole. However, both center dot Cl addition and H abstraction are feasible for the corresponding reaction with center dot Cl. All favorably formed indole radicals further react with O-2 to produce peroxy radicals, which mainly react with NO and HO2. to form organonitrates, alkoxy radicals and hydroperoxide products. Therefore, the oxidation mechanism of indole is distinct from that of previously reported amines, which primarily form highly oxidized multifunctional compounds, imines or carcinogenic nitrosamines. In addition, the peroxy radicals from the center dot OH reaction can form N-(2-formylphenyl)formamide (C8H7NO2), for the first time providing evidence for the chemical identity of the C8H7NO2 mass peak observed in the center dot OH + indole experiments. More importantly, this study is the first to demonstrate that despite forming radicals by abstracting an H atom at the N site, carcinogenic nitrosamines were not produced in the indole oxidation reaction.
学科领域	Environmental Sciences; Meteorology & Atmospheric Sciences
语种	英语
WOS研究方向	Environmental Sciences & Ecology ; Meteorology & Atmospheric Sciences
WOS记录号	WOS:000850538600001
来源期刊	ATMOSPHERIC CHEMISTRY AND PHYSICS
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/273458
作者单位	Dalian University of Technology; Aarhus University
推荐引用方式 GB/T 7714	Xue, Jingwen,Ma, Fangfang,Elm, Jonas,et al. Atmospheric oxidation mechanism and kinetics of indole initiated by center dot OH and center dot Cl: a computational study[J],2022,22(17):13.
APA	Xue, Jingwen,Ma, Fangfang,Elm, Jonas,Chen, Jingwen,&Xie, Hong-Bin.(2022).Atmospheric oxidation mechanism and kinetics of indole initiated by center dot OH and center dot Cl: a computational study.ATMOSPHERIC CHEMISTRY AND PHYSICS,22(17),13.
MLA	Xue, Jingwen,et al."Atmospheric oxidation mechanism and kinetics of indole initiated by center dot OH and center dot Cl: a computational study".ATMOSPHERIC CHEMISTRY AND PHYSICS 22.17(2022):13.