Estimation of rate coefficients for the reactions of O 3 with unsaturated organic compounds for use in automated mechanism construction

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Reaction with ozone (O 3 ) is an important removal process for unsaturated volatile organic compounds (VOCs) in the atmosphere. Rate coefficients for reactions of O 3 with VOCs are therefore essential parameters for chemical mechanisms used in chemistry transport models. Updated and extended structure–activity relationship (SAR) methods are presented for the reactions of O 3 with mono- and poly-unsaturated organic compounds. The methods are optimized using a preferred set of data including reactions of O 3 with 221 unsaturated compounds. For conjugated dialkene structures, site-specific rates are defined, and for isolated poly-alkenes rates are defined for each double bond to determine the branching ratios for primary ozonide formation. The information can therefore guide the representation of the O 3 reactions in the next generation of explicit detailed chemical mechanisms.