AI Article Synopsis
- Oxidations of aniline (AN) initiated by OH radicals were simulated at temperatures between 200-400 K using advanced computational methods like DFT and ab initio techniques.
- The chemical kinetics of these reactions were analyzed using various theories including classical transition state theory, conical variational transition state theory, and the Rice-Ramsperger-Kassel-Marcus master equation.
- The study found that 97.7% of the OH radical reactions lead to anti-directional O addition, resulting in bicyclic peroxy radicals (BPRs) that can further react with NO radicals to form bicyclic alkoxy radicals (BARs), which can then stabilize through cyclization or ring cleavage.
Article Abstract
Oxidations of aniline (AN) initiated by OH-radicals are simulated in the temperature range 200-400 K using DFT/M06-2X/6-311++G(2df,2p) and ab initio ROCBS-QB3 levels. Chemical kinetics of such reactions were investigated based on several approaches including classical transition state theory (TST), conical variational transition state theory (CVT), and Rice-Ramsperger-Kassel-Marcus master equation (RRKM-ME) theories. Under atmospheric conditions, the reaction of OH radical with AN and the subsequent reactions with O molecules are investigated. The results indicate that the majority of O addition goes to the anti-directions with a branching ratio of 97.7% and produces the bicyclic peroxy radicals (BPRs) that can react with NO radical to form bicyclic alkoxy radicals (BARs). The latter compounds can be stabilized either by cyclization or via ring cleavage.
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| http://dx.doi.org/10.1016/j.chemosphere.2020.127031 | DOI Listing |
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