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

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-adduc

SUBMITTER: Lin X 

PROVIDER: S-EPMC9073362 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature