Supporting data for Formation of Highly Oxidized Molecules from NO3 Radical Oxidation of Δ-3-Carene: A Computational Mechanism

Danielle Draper, Nanna Myllys, Noora Hyttinen, Kristian Moller, Henrik Kjaergaard, Juliane Fry, James Smith & Theo Kurten
NO3 radical oxidation of most monoterpenes is a significant source of secondary organic aerosol (SOA) in many regions influenced by both biogenic and anthropogenic emissions, but there are very few published mechanistic studies of NO3 chemistry beyond simple 1st generation products. Here, we present a computationally-derived mechanism detailing the unimolecular pathways available to the 2nd generation of peroxy radicals following NO3 oxidation of Δ-3-carene, defining generations based on the sequence of peroxy radicals formed rather...
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