Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction

Jenkin, Michael E.; Valorso, Richard; Aumont, Bernard; Rickard, Andrew R.

Organic peroxy radicals (inline-formulaRO2), 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 inline-formulaRO2 radical, the relative rates of which depend on both the structure of inline-formulaRO2 and the ambient conditions. Published kinetics and branching ratio data are reviewed for the bimolecular reactions of inline-formulaRO2 with NO, inline-formulaNO2, inline-formulaNO3, OH and inline-formulaHO2; and for their self-reactions and cross-reactions with other inline-formulaRO2 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 inline-formulaRO2 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 inline-formulaRO2 radical chemistry in the next generation of explicit detailed chemical mechanisms.

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Jenkin, Michael E. / Valorso, Richard / Aumont, Bernard / et al: Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction. 2019. Copernicus Publications.

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