Articles | Volume 22, issue 9
https://doi.org/10.5194/acp-22-6167-2022
https://doi.org/10.5194/acp-22-6167-2022
Research article
 | 
11 May 2022
Research article |  | 11 May 2022

Estimation of mechanistic parameters in the gas-phase reactions of ozone with alkenes for use in automated mechanism construction

Mike J. Newland, Camille Mouchel-Vallon, Richard Valorso, Bernard Aumont, Luc Vereecken, Michael E. Jenkin, and Andrew R. Rickard

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Cited articles

Ahrens, J., Carlsson, P. T. M., Hertl, N., Olzmann, M., Pfeifle, M., Wolf, J. L., and Zeuch, T.: Infrared Detection of Criegee Intermediates Formed during the Ozonolysis of β-pinene and Their Reactivity towards Sulfur Dioxide, Angew. Chem., 53, 715–719, 2014. 
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Almatarneh, M. H., Elayan, I. A., Altarawneh, M., and Hollett, J. W.: A computational study of the ozonolysis of sabinene, Theor. Chem. Acc., 138, 1–14, 2019. 
Al Mulla, I., Viera, L., Morris, R., Sidebottom, H., Treacy, J., and Mellouki, A.: Kinetics and Mechanisms for the Reactions of Ozone with Unsaturated Oxygenated Compounds, Chemphyschem, 11, 4069–4078, 2010. 
Anglada, J. M., Bofill, J. M., Olivella, S., and Solé, A.: Theoretical Investigation of the Low-Lying Electronic States of Dioxirane: Ring Opening to Dioxymethane and Dissociation into CO2 and H2, J. Phys. Chem. A, 102, 3398–3406, 1998. 
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Short summary
Alkene ozonolysis produces Criegee intermediates, which can act as oxidants or decompose to give a range of closed-shell and radical products, including OH. Therefore it is essential to accurately represent the chemistry of Criegee intermediates in atmospheric models in order to understand their impacts on atmospheric composition. Here we provide a mechanism construction protocol by which the central features of alkene ozonolysis chemistry can be included in an automatic mechanism generator.
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