Articles | Volume 22, issue 5
Atmos. Chem. Phys., 22, 3693–3711, 2022
https://doi.org/10.5194/acp-22-3693-2022
Atmos. Chem. Phys., 22, 3693–3711, 2022
https://doi.org/10.5194/acp-22-3693-2022
Research article
18 Mar 2022
Research article | 18 Mar 2022

OH-initiated atmospheric degradation of hydroxyalkyl hydroperoxides: mechanism, kinetics, and structure–activity relationship

Long Chen et al.

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Cited articles

Allen, H. M., Crounse, J. D., Bates, K. H., Teng, A. P., Krawiec-Thayer, M. P., Rivera-Rios, J. C., Keutsch, F. N., Clair, J. M. S., Hanisco, T. F., Møller, K. H., Kjaergaard, H. G., and Wennberg, P. O.: Kinetics and product yields of the OH initiated oxidation of hydroxymethyl hydroperoxide, J. Phys. Chem. A, 122, 6292–6302, https://doi.org/10.1021/acs.jpca.8b04577, 2018. 
Anglada, J. M. and Solé, A.: Impact of the water dimer on the atmospheric reactivity of carbonyl oxides, Phys. Chem. Chem. Phys., 18, 17698–17712, https://doi.org/10.1039/C6CP02531E, 2016. 
Anglada, J. M., González, J., and Torrent-Sucarrat, M.: Effects of the substituents on the reactivity of carbonyl oxides. A theoretical study on the reaction of substituted carbonyl oxides with water, Phys. Chem. Chem. Phys., 13, 13034–13045, https://doi.org/10.1039/c1cp20872a, 2011. 
Aschmann, S. M., Arey, J., and Atkinson, R.: Formation of β-hydroxycarbonyls from the OH radical-initiated reactions of selected alkenes, Environ. Sci. Technol., 34, 1702–1706, https://doi.org/10.1021/es991125a, 2000. 
Atkinson, R. and Arey, J.: Atmospheric degradation of volatile organic compounds, Chem. Rev., 103, 4605–4638, https://doi.org/10.1021/cr0206420, 2003. 
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Quantum chemical methods are applied to gain insight into the detailed mechanisms of OH-initiated oxidation of distinct HHPs. The dominant pathway is H-abstraction from the -OOH group in the initiation reactions of the OH radical with HOCH2OOH and HOC(CH3)2OOH. H-abstraction from -CH group is competitive with that from the -OOH group in the reaction of the OH radical with HOCH(CH3)OOH. The barrier of H-abstraction from the -OOH group is slightly increased as the methyl group number increases.
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