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Issue 56, 2019
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Mechanism and kinetics of the atmospheric reaction of 1,3,5-trimethylbenzene bicyclic peroxy radical with OH

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Abstract

The bicyclic peroxy radical (BPR) is the key intermediate during atmospheric oxidation of aromatics. In this paper, the reaction mechanisms and kinetics of the atmospheric reaction of the 1,3,5-trimethylbenzene (1,3,5-TMB) BPR with the OH radical were studied by density functional theory (DFT) and conventional transition-state theory (CTST) calculations. The product channels of formation of the 1,3,5-TMB trioxide (ROOOH), OH-adducts and Criegee intermediate (CI) have been identified, and the geometries and energies of all the stationary points were calculated at the M08-HX/6-311 + g(2df,2p) level of theory. In addition, the rate constants for the individual reaction pathway at 298 K were calculated. The results showed that OH addition reactions including the formation of ROOOH and OH-adducts are the main pathways, whereas Criegee intermediate formation is of minor importance.

Graphical abstract: Mechanism and kinetics of the atmospheric reaction of 1,3,5-trimethylbenzene bicyclic peroxy radical with OH

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Article information


Submitted
21 Aug 2019
Accepted
07 Oct 2019
First published
11 Oct 2019

This article is Open Access

RSC Adv., 2019,9, 32594-32600
Article type
Paper

Mechanism and kinetics of the atmospheric reaction of 1,3,5-trimethylbenzene bicyclic peroxy radical with OH

X. Lin, Z. Yang, H. Yu, Y. Gai and W. Zhang, RSC Adv., 2019, 9, 32594
DOI: 10.1039/C9RA06562H

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