Atmospheric Chemistry and Physics
Atmospheric Chemistry and Physics
ACP
Articles | Volume 22, issue 5
Articles | Volume 22, issue 5
https://doi.org/10.5194/acp-22-3693-2022
© Author(s) 2022. This work is distributed under
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/acp-22-3693-2022
© Author(s) 2022. This work is distributed under
the Creative Commons Attribution 4.0 License.
Articles | Volume 22, issue 5
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, Yu Huang, Yonggang Xue, Zhihui Jia, and Wenliang Wang

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Short summary
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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