Jenkin, Michael E., Valorso, Richard, Aumont, Bernard et al. (1 more author) (2019) Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction. Atmospheric Chemistry and Physics. pp. 7691-7717. ISSN 1680-7324
Abstract
Organic peroxy radicals (RO2), formed from the degradation of hydrocarbons and other volatile organic compounds (VOCs), play a key role in tropospheric oxidation mechanisms. Several competing reactions may be available for a given RO2 radical, the relative rates of which depend on both the structure of RO2 and the ambient conditions. Published kinetics and branching ratio data are reviewed for the bimolecular reactions of RO2 with NO, NO2, NO3, OH and HO2; and for their self-reactions and cross-reactions with other RO2 radicals. This information is used to define generic rate coefficients and structure–activity relationship (SAR) methods that can be applied to the bimolecular reactions of a series of important classes of hydrocarbon and oxygenated RO2 radicals. Information for selected unimolecular isomerization reactions (i.e. H-atom shift and ring-closure reactions) is also summarized and discussed. The methods presented here are intended to guide the representation of RO2 radical chemistry in the next generation of explicit detailed chemical mechanisms.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © Author(s) 2019. |
Keywords: | peroxy radical chemistry,atmospheric chemistry,structure activity relationships,gas kinetics,automatic chemical mechanism development |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) |
Funding Information: | Funder Grant number NATURAL ENVIRONMENT RESEARCH COUNCIL NE/M013448/1 |
Depositing User: | Pure (York) |
Date Deposited: | 13 Jun 2019 13:50 |
Last Modified: | 22 Jan 2025 00:12 |
Published Version: | https://doi.org/10.5194/acp-19-7691-2019 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.5194/acp-19-7691-2019 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:147281 |