Articles | Volume 19, issue 6
https://doi.org/10.5194/acp-19-4075-2019
© Author(s) 2019. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/acp-19-4075-2019
© Author(s) 2019. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Research article
| 
02 Apr 2019
Research article |
| 02 Apr 2019
Mechanistic and kinetics investigations of oligomer formation from Criegee intermediate reactions with hydroxyalkyl hydroperoxides
Long Chen
Key Lab of Aerosol Chemistry & Physics, Institute of Earth Environment, Chinese Academy of Sciences, Xi'an, Shaanxi, 710061, China
State Key Laboratory of Loess and Quaternary Geology, Institute of Earth Environment, Chinese Academy of Sciences, Xi'an 710061, China
CAS Center for Excellence in Quaternary Science and Global Change, Xi'an 710061, China
Yu Huang
CORRESPONDING AUTHOR
Key Lab of Aerosol Chemistry & Physics, Institute of Earth Environment, Chinese Academy of Sciences, Xi'an, Shaanxi, 710061, China
State Key Laboratory of Loess and Quaternary Geology, Institute of Earth Environment, Chinese Academy of Sciences, Xi'an 710061, China
CAS Center for Excellence in Quaternary Science and Global Change, Xi'an 710061, China
Yonggang Xue
Key Lab of Aerosol Chemistry & Physics, Institute of Earth Environment, Chinese Academy of Sciences, Xi'an, Shaanxi, 710061, China
State Key Laboratory of Loess and Quaternary Geology, Institute of Earth Environment, Chinese Academy of Sciences, Xi'an 710061, China
CAS Center for Excellence in Quaternary Science and Global Change, Xi'an 710061, China
Zhenxing Shen
Department of Environmental Sciences and Engineering, Xi'an Jiaotong University, Xi'an, 710049, China
Junji Cao
CORRESPONDING AUTHOR
Key Lab of Aerosol Chemistry & Physics, Institute of Earth Environment, Chinese Academy of Sciences, Xi'an, Shaanxi, 710061, China
State Key Laboratory of Loess and Quaternary Geology, Institute of Earth Environment, Chinese Academy of Sciences, Xi'an 710061, China
CAS Center for Excellence in Quaternary Science and Global Change, Xi'an 710061, China
Wenliang Wang
School of Chemistry and Chemical Engineering, Key Laboratory for Macromolecular Science of
Shaanxi Province, Shaanxi Normal University, Xi'an, Shaanxi, 710119, China
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Cited
10 citations as recorded by crossref.
- A theoretical study of the addition of CH2OO to hydroxymethyl hydroperoxide and its implications on SO3 formation in the atmosphere R. Chow & D. Mok 10.1039/D0CP00961J
- Quantification of the role of stabilized Criegee intermediates in the formation of aerosols in limonene ozonolysis Y. Gong & Z. Chen 10.5194/acp-21-813-2021
- OH-initiated atmospheric degradation of hydroxyalkyl hydroperoxides: mechanism, kinetics, and structure–activity relationship L. Chen et al. 10.5194/acp-22-3693-2022
- Atmospheric oxidation of 1-butene initiated by OH radical: Implications for ozone and nitrous acid formations L. Chen et al. 10.1016/j.atmosenv.2020.118010
- Important Oxidants and Their Impact on the Environmental Effects of Aerosols M. Ge et al. 10.1021/acs.jpca.0c10236
- Proton-Catalyzed Decomposition of α-Hydroxyalkyl-Hydroperoxides in Water J. Qiu et al. 10.1021/acs.est.0c03438
- Reaction mechanism and kinetics of Criegee intermediate and hydroperoxymethyl formate M. Chen et al. 10.1016/j.jes.2020.12.029
- Theoretical reinvestigation of the ozonolysis mechanism of allyl alcohol X. Lei et al. 10.1002/qua.26387
- Highly time-resolved chemical characterization and implications of regional transport for submicron aerosols in the North China Plain J. Li et al. 10.1016/j.scitotenv.2019.135803
- Quantification of primary and secondary sources to PM2.5 using an improved source regional apportionment method in an industrial city, China Y. Hao et al. 10.1016/j.scitotenv.2019.135715
8 citations as recorded by crossref.
- A theoretical study of the addition of CH2OO to hydroxymethyl hydroperoxide and its implications on SO3 formation in the atmosphere R. Chow & D. Mok 10.1039/D0CP00961J
- Quantification of the role of stabilized Criegee intermediates in the formation of aerosols in limonene ozonolysis Y. Gong & Z. Chen 10.5194/acp-21-813-2021
- OH-initiated atmospheric degradation of hydroxyalkyl hydroperoxides: mechanism, kinetics, and structure–activity relationship L. Chen et al. 10.5194/acp-22-3693-2022
- Atmospheric oxidation of 1-butene initiated by OH radical: Implications for ozone and nitrous acid formations L. Chen et al. 10.1016/j.atmosenv.2020.118010
- Important Oxidants and Their Impact on the Environmental Effects of Aerosols M. Ge et al. 10.1021/acs.jpca.0c10236
- Proton-Catalyzed Decomposition of α-Hydroxyalkyl-Hydroperoxides in Water J. Qiu et al. 10.1021/acs.est.0c03438
- Reaction mechanism and kinetics of Criegee intermediate and hydroperoxymethyl formate M. Chen et al. 10.1016/j.jes.2020.12.029
- Theoretical reinvestigation of the ozonolysis mechanism of allyl alcohol X. Lei et al. 10.1002/qua.26387
2 citations as recorded by crossref.
- Highly time-resolved chemical characterization and implications of regional transport for submicron aerosols in the North China Plain J. Li et al. 10.1016/j.scitotenv.2019.135803
- Quantification of primary and secondary sources to PM2.5 using an improved source regional apportionment method in an industrial city, China Y. Hao et al. 10.1016/j.scitotenv.2019.135715
Latest update: 29 May 2023
Short summary
The present calculations show that the sequential addition of CIs to HHPs affords oligomers containing CIs as chain units. The addition of an –OOH group in HHPs to the central carbon atom of CIs is identified as the most energetically favorable channel, with a barrier height strongly dependent on both CI substituent number (one or two) and position (syn- or anti-). In particular, the introduction of a methyl group into the anti-position significantly increases the rate coefficient.
The present calculations show that the sequential addition of CIs to HHPs affords oligomers...
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