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Molecular rearrangement of bicyclic peroxy radicals is a key route to aerosol from aromatics

Author

Listed:
  • Siddharth Iyer

    (Tampere University)

  • Avinash Kumar

    (Tampere University)

  • Anni Savolainen

    (Tampere University)

  • Shawon Barua

    (Tampere University)

  • Christopher Daub

    (University of Helsinki)

  • Lukas Pichelstorfer

    (Pi-Numerics)

  • Pontus Roldin

    (Lund University
    Swedish Environmental Research Institute IVL)

  • Olga Garmash

    (Tampere University
    University of Washington)

  • Prasenjit Seal

    (Tampere University)

  • Theo Kurtén

    (University of Helsinki)

  • Matti Rissanen

    (Tampere University
    University of Helsinki)

Abstract

The oxidation of aromatics contributes significantly to the formation of atmospheric aerosol. Using toluene as an example, we demonstrate the existence of a molecular rearrangement channel in the oxidation mechanism. Based on both flow reactor experiments and quantum chemical calculations, we show that the bicyclic peroxy radicals (BPRs) formed in OH-initiated aromatic oxidation are much less stable than previously thought, and in the case of the toluene derived ipso-BPRs, lead to aerosol-forming low-volatility products with up to 9 oxygen atoms on sub-second timescales. Similar results are predicted for ipso-BPRs formed from many other aromatic compounds. This reaction class is likely a key route for atmospheric aerosol formation, and including the molecular rearrangement of BPRs may be vital for accurate chemical modeling of the atmosphere.

Suggested Citation

  • Siddharth Iyer & Avinash Kumar & Anni Savolainen & Shawon Barua & Christopher Daub & Lukas Pichelstorfer & Pontus Roldin & Olga Garmash & Prasenjit Seal & Theo Kurtén & Matti Rissanen, 2023. "Molecular rearrangement of bicyclic peroxy radicals is a key route to aerosol from aromatics," Nature Communications, Nature, vol. 14(1), pages 1-8, December.
    • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-40675-2
    DOI: 10.1038/s41467-023-40675-2
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    References listed on IDEAS

    as
    1. Siddharth Iyer & Matti P. Rissanen & Rashid Valiev & Shawon Barua & Jordan E. Krechmer & Joel Thornton & Mikael Ehn & Theo Kurtén, 2021. "Molecular mechanism for rapid autoxidation in α-pinene ozonolysis," Nature Communications, Nature, vol. 12(1), pages 1-6, December.
    2. J. Lelieveld & J. S. Evans & M. Fnais & D. Giannadaki & A. Pozzer, 2015. "The contribution of outdoor air pollution sources to premature mortality on a global scale," Nature, Nature, vol. 525(7569), pages 367-371, September.
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    Cited by:

    1. Xinping Yang & Haichao Wang & Keding Lu & Xuefei Ma & Zhaofeng Tan & Bo Long & Xiaorui Chen & Chunmeng Li & Tianyu Zhai & Yang Li & Kun Qu & Yu Xia & Yuqiong Zhang & Xin Li & Shiyi Chen & Huabin Dong , 2024. "Reactive aldehyde chemistry explains the missing source of hydroxyl radicals," Nature Communications, Nature, vol. 15(1), pages 1-8, December.

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