Photoisomerization of Methyl Vinyl Ketone and Methacrolein in the Troposphere: A Theoretical Investigation of Ground-State Reaction Pathways

Sui So; Uta Wille; Gabriel da Silva

Journal article

Photoisomerization of Methyl Vinyl Ketone and Methacrolein in the Troposphere: A Theoretical Investigation of Ground-State Reaction Pathways

Sui So, Uta Wille, Gabriel da Silva

ACS EARTH AND SPACE CHEMISTRY | AMER CHEMICAL SOC | Published : 2018

DOI: 10.1021/acsearthspacechem.8b00066

Abstract

The ground-state rearrangement and decomposition of methyl vinyl ketone (MVK) and methacrolein (MACR) has been investigated using quantum chemical calculations and RRKM theory/master equation simulations. MVK and MACR absorb actinic radiation at around 380-280 nm, and we have identified a number of isomerization pathways with barriers that are accessible from the longer wavelength end of this range (visible/near-UV). Assuming that radiationless transitions dominate, master equation simulations of the reactions on the vibrationally excited ground-state potential-energy surface predict that isomerization to 2-hydroxybutadiene and 1-hydroxymethylallene from MVK, and isomerization to dimethylket..

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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

Funding Acknowledgements

The authors are grateful to the Australian Research Council for funding through the Discovery Project (DP130100862) and Future Fellowship (FT130101304) schemes.