Criegee intermediates (CI) are a key class of atmospheric intermediates that are formed via ozonolysis of unsaturated compounds. CIs are known for their role in oxidation of volatile organic compounds (VOCs) in the troposphere and in the formation of free radicals. Oligomerization of these gas-phase byproducts ultimately leads to the formation of aerosols, which are central to atmospheric chemistry. Although the complex network of CI-related reactions is important to the global environment, the behavior of CIs involved in these reactions has yet to be fully characterized. A detailed understanding of these reactions—including all reaction possibilities, mechanisms, and rates—is crucial in determining the environmental impact of CIs. In this work, an unbiased search for reactions involving the simplest CI (CH<sub>2</sub>OO) and its isomerizations were performed using the combinatorial reaction hypothesis method, ZStruct. In this study, we report 23 reaction pathways and 14 products not previously reported between the CI and its transformations involving a representative olefin, ethylene.

Discovering Criegee reactions using quantum chemical simulations

ACS Spring Meeting 2021

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