Molecular mechanism for rapid autoxidation in α-pinene ozonolysis

Siddharth Iyer (), Matti P. Rissanen (), Rashid Valiev, Shawon Barua, Jordan E. Krechmer, Joel Thornton, Mikael Ehn and Theo Kurtén ()
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Siddharth Iyer: Tampere University
Matti P. Rissanen: Tampere University
Rashid Valiev: University of Helsinki
Shawon Barua: Tampere University
Jordan E. Krechmer: Aerodyne Research, Inc.
Joel Thornton: University of Washington Seattle
Mikael Ehn: University of Helsinki
Theo Kurtén: University of Helsinki

Nature Communications, 2021, vol. 12, issue 1, 1-6

Abstract: Abstract Aerosol affects Earth’s climate and the health of its inhabitants. A major contributor to aerosol formation is the oxidation of volatile organic compounds. Monoterpenes are an important class of volatile organic compounds, and recent research demonstrate that they can be converted to low-volatility aerosol precursors on sub-second timescales following a single oxidant attack. The α-pinene + O3 system is particularly efficient in this regard. However, the actual mechanism behind this conversion is not understood. The key challenge is the steric strain created by the cyclobutyl ring in the oxidation products. This strain hinders subsequent unimolecular hydrogen-shift reactions essential for lowering volatility. Using quantum chemical calculations and targeted experiments, we show that the excess energy from the initial ozonolysis reaction can lead to novel oxidation intermediates without steric strain, allowing the rapid formation of products with up to 8 oxygen atoms. This is likely a key route for atmospheric organic aerosol formation.

Date: 2021
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DOI: 10.1038/s41467-021-21172-w

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