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Mechanism and Kinetics for the Reaction of Methacrolein and Methyl Vinyl Ketone with HO2 Radical

Abstract

The high-level theoretical study on the reactions of methacrolein and methyl vinyl ketone with hydroperoxyl radical was carried out by using the M06-2X method in conjunction with the 6-311+G(2df,2pd) basis sets. For the two reactions, all possible addition and abstraction channels initiate from the reactant complexes. The most favorable reaction channel is the concerted addition of the terminal O atom of HO2 radical to the aldehyde-C (or carbonyl-C) and H-transfer from HO2 to the aldehyde-O (or carbonyl-O) forming the α-hydroxyalkenylperoxy radical. For the methacrolein + HO2 and methyl vinyl ketone + HO2 reactions, the calculated rate constants decrease as the temperature increases from 200 K to 500 K, and at 298 K, they are 1.34 ×10-14 and 2.56 ×10-14 cm3 molecule-1 s-1, respectively. The calculated results are close to the previous theoretical and experimental observations for the reactions of HO2 radical with formaldehyde, acetaldehyde, and acetone.

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Publication details

The article was received on 16 Apr 2017, accepted on 19 Jun 2017 and first published on 19 Jun 2017


Article type: Paper
DOI: 10.1039/C7NJ01260H
Citation: New J. Chem., 2017, Accepted Manuscript
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    Mechanism and Kinetics for the Reaction of Methacrolein and Methyl Vinyl Ketone with HO2 Radical

    C. Sun, Y. Zeng, B. Xu and L. Meng, New J. Chem., 2017, Accepted Manuscript , DOI: 10.1039/C7NJ01260H

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