Articles | Volume 22, issue 17
https://doi.org/10.5194/acp-22-11543-2022
https://doi.org/10.5194/acp-22-11543-2022
Research article
 | 
07 Sep 2022
Research article |  | 07 Sep 2022

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

Jingwen Xue, Fangfang Ma, Jonas Elm, Jingwen Chen, and Hong-Bin Xie

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Cited articles

Atkinson, R., Baulch, D. L., Cox, R. A., Hampson, R. F., Kerr, J. A., and Troe, J.: Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry: Supplement III. IUPAC Subcommittee on Gas Kinetic Data Evaluation for Atmospheric Chemistry, J. Phys. Chem. Ref. Data, 18, 881–1097, https://doi.org/10.1063/1.555832, 1989. 
Atkinson, R., Tuazon, E. C., Arey, J., and Aschmann, S. M.: Atmospheric and indoor chemistry of gas-phase indole, quinoline, and isoquinoline, Atmos. Environ., 29, 3423–3432, https://doi.org/10.1016/1352-2310(95)00103-6, 1995. 
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Barker, J. R. and Ortiz, N. F.: Multiple-Well, multiple-path unimolecular reaction systems. II. 2-methylhexyl free radicals, Int. J. Chem. Kinet., 33, 246–261, https://doi.org/10.1002/kin.1018, 2001. 
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Short summary
·OH/·Cl initiated indole reactions mainly form organonitrates, alkoxy radicals and hydroperoxide products, showing a varying mechanism from previously reported amines reactions. This study reveals carcinogenic nitrosamines cannot be formed in indole oxidation reactions despite radicals formed from -NH- H abstraction. The results are important to understand the atmospheric impact of indole oxidation and extend current understanding on the atmospheric chemistry of organic nitrogen compounds.
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