Atmospheric Chemistry of Enols: A Theoretical Study of the Vinyl Alcohol OH O-2 Reaction Mechanism

Sui So; Uta Wille; Gabriel da Silva

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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University of Melbourne Researchers

Uta Wille Author Chemistry

Gabriel da Silva Author Chemical Engineering

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Grants

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.