Articles | Volume 19, issue 6
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, Yu Huang, Yonggang Xue, Zhenxing Shen, Junji Cao, and Wenliang Wang

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Cited articles

Anglada, J. M. and Solé, A.: Impact of water dimer on the atmospheric reactivity of carbonyl oxides, Phys. Chem. Chem. Phys., 18, 17698–17712,, 2016. 
Anglada, J. M., Aplincourt, P., Bofill, J. M., and Cremer, D.: Atmospheric formation of OH radicals and H2O2 from alkene ozonolysis under humid conditions, Chem. Phys. Chem., 2, 215–221,<215::AID-CPHC215>3.0.CO;2-3, 2002. 
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,, 2011. 
Aplincourt, P. and Anglada, J. M.: Theoretical studies of the isoprene ozonolysis under tropospheric conditions. 2. unimolecular and water-assisted decomposition of the α-hydroxy hydroperoxides, J. Phys. Chem. A, 107, 5812–5820,, 2003. 
Aplincourt, P. and Ruiz-López, M. F.: Theoretical investigation of reaction mechanisms for carboxylic acid formation in the atmosphere, J. Am. Chem. Soc., 122, 8990–8997,, 2000.  
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.
Final-revised paper