Articles | Volume 25, issue 19
https://doi.org/10.5194/acp-25-12615-2025
https://doi.org/10.5194/acp-25-12615-2025
Research article
 | 
10 Oct 2025
Research article |  | 10 Oct 2025

Acid-catalyzed hydrolysis kinetics of organic hydroperoxides: computational strategy and structure–activity relationship

Qiaojing Zhao, Fangfang Ma, Hui Zhao, Qian Xu, Rujing Yin, Hong-Bin Xie, Xin Wang, and Jingwen Chen

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Cited articles

Abbatt, J. P. D. and Ravishankara, A. R.: Opinion: atmospheric multiphase chemistry – past, present, and future, Atmos. Chem. Phys., 23, 9765–9785, https://doi.org/10.5194/acp-23-9765-2023, 2023. 
Agmon, N., Bakker, H. J., Campen, R. K., Henchman, R. H., Pohl, P., Roke, S., Thaemer, M., and Hassanali, A.: Protons and hydroxide ions in aqueous systems, Chem. Rev., 116, 7642–7672, https://doi.org/10.1021/acs.chemrev.5b00736, 2016. 
Alamiddine, Z. and Humbel, S.: Hyperconjugation in carbocations, a BLW Study with DFT approximation, Front. Chem., 1, 37, https://doi.org/10.3389/fchem.2013.00037, 2013. 
Berndt, T., Scholz, W., Mentler, B., Fischer, L., Hoffmann, E. H., Tilgner, A., Hyttinen, N., Prisle, N. L., Hansel, A., and Herrmann, H.: Fast peroxy radical isomerization and OH recycling in the reaction of OH radicals with dimethyl sulfide, J. Phys. Chem. Lett., 10, 6478–6483, https://doi.org/10.1021/acs.jpclett.9b02567, 2019. 
Chang, C., Zang, H., Yao, M., Li, C., Li, Z., Wang, S., Huang, R., and Zhao, Y.: Rapid iron-mediated aqueous-phase reactions of organic peroxides from monoterpene-derived Criegee intermediates and implications for aerosol and cloud chemistry, Environ. Sci. Technol., 59, 2157–2168, https://doi.org/10.1021/acs.est.4c08340, 2025. 
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Short summary
The scarcity of kinetic data for key aerosol aqueous-phase reactions contributes to large uncertainties in atmospheric models. We establish a computational strategy to rapidly predict acid-catalyzed hydrolysis kinetics of organic hydroperoxides, an aerosol constituent with high abundance. The kinetic parameters can be integrated into atmospheric models to improve simulations of the global hydrogen peroxide budget and secondary organic aerosol production.
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