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Estimation of rate coefficients for the reactions of Owith unsaturated organic compounds for use in automated mechanism construction

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JournalAtmospheric Chemistry and Physics
DateAccepted/In press - 25 Sep 2020
DatePublished (current) - 5 Nov 2020
Issue number21
Volume20
Number of pages17
Pages (from-to)12921-12937
Original languageEnglish

Abstract

Reaction with ozone (O3) is an important removal process for unsaturated volatile organic compounds (VOCs) in the atmosphere. Rate coefficients for reactions of 3with 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 Owith mono- and polyunsaturated organic compounds. The methods are optimized using a preferred set of data including reactions of Owith 221 unsaturated compounds. For conjugated dialkene structures, site-specific rates are defined, and for isolated polyalkenes 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 Oreactions in the next generation of explicit detailed chemical mechanisms.

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© Author(s) 2020

    Research areas

  • Atmospheric chemistry, kinetics, Ozonolysis, chemical mechanisms

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