Atmospheric Oxidation of Hydroperoxy Amides
Research output: Contribution to journal › Journal article › Research › peer-review
Recently, hydroperoxy amides were identified as major products of OH-initiated autoxidation of tertiary amines in the atmosphere. The formation mechanism is analogous to that found for ethers and sulfides but substantially faster. However, the atmospheric fate of the hydroperoxy amides remains unknown. Using high-level theoretical methods, we study the most likely OH-initiated oxidation pathways of the hydroperoxy and dihydroperoxy amides derived from trimethylamine autoxidation. Overall, we find that the OH-initiated oxidation of the hydroperoxy amides predominantly leads to the formation of imides under NO-dominated conditions and more highly oxidized hydroperoxy amides under HO2-dominated conditions. Unimolecular reactions are found to be surprisingly slow, likely due to the restricting, planar structure of the amide moiety.
Original language | English |
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Journal | Journal of Physical Chemistry A |
Volume | 127 |
Issue number | 44 |
Pages (from-to) | 9311-9321 |
Number of pages | 11 |
ISSN | 1089-5639 |
DOIs | |
Publication status | Published - 2023 |
Bibliographical note
Funding Information:
We thank Jing Chen and Nanna Falk Christensen for their helpful discussions. This work was supported by funding from the Novo Nordisk Foundation Interdisciplinary Synergy Program (NNF19OC0057374) and VILLUM FONDEN (VIL50443), and computer time was provided by the High Performance Computing Centre at the University of Copenhagen.
Publisher Copyright:
© 2023 American Chemical Society.
ID: 376290893