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

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JournalAtmospheric Chemistry and Physics
DateAccepted/In press - 12 May 2019
DatePublished (current) - 7 Jun 2019
Volume19
Pages (from-to)7691-7717
Original languageEnglish

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.

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© Author(s) 2019.

    Research areas

  • peroxy radical chemistry, atmospheric chemistry, structure activity relationships, gas kinetics, automatic chemical mechanism development

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