Journal article
Atmospheric Chemistry of Enols: A Theoretical Study of the Vinyl Alcohol OH O-2 Reaction Mechanism
Sui So, Uta Wille, Gabriel da Silva
Environmental Science & Technology | AMER CHEMICAL SOC | Published : 2014
DOI: 10.1021/es500319q
Abstract
Enols are emerging as trace atmospheric components that may play a significant role in the formation of organic acids in the atmosphere. We have investigated the hydroxyl radical ((•)OH) initiated oxidation chemistry of the simplest enol, vinyl alcohol (ethenol, CH2═CHOH), using quantum chemical calculations and energy-grained master equation simulations. A lifetime of around 4 h was determined for vinyl alcohol in the presence of tropospheric levels of (•)OH. The reaction proceeds by (•)OH addition at both the α (66%) and β (33%) carbons of the π-system, yielding the C-centered radicals (•)CH2CH(OH)2, and HOCH2C(•)HOH, respectively. Subsequent trapping by O2 leads to the respective peroxyl ..
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Awarded by Australian Research Council
Awarded by Future Fellowship
Funding Acknowledgements
The authors are grateful to the Australian Research Council for funding through the Discovery Project (DP110103889, DP130100862) and Future Fellowship (FT130101304) schemes.