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Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene, and phenol
Journal article   Peer reviewed

Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene, and phenol

M. Altarawneh, A.H. Al-Muhtaseb, B.Z. Dlugogorski, E.M. Kennedy and J.C. Mackie
Journal of Computational Chemistry, Vol.32(8), pp.1725-1733
2011
DOI: https://doi.org/10.1002/jcc.21756
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Abstract

An important step in the initial oxidation of hydrocarbons at low to intermediate temperatures is the abstraction of H by hydroperoxyl radical (HO2). In this study, we calculate energy profiles for the sequence: reactant + HO2 → [complex of reactants] → transition state → [complex of products] → product + H2O2 for methanol, ethenol (i.e., C2H3OH), acetaldehyde, toluene, and phenol. Rate constants are provided in the simple Arrhenius form. Reasonable agreement was obtained with the limited literature data available for acetaldehyde and toluene. Addition of HO2 to the various distinct sites in phenol is investigated. Direct abstraction of the hydroxyl H was found to dominate over HO2 addition to the ring. The results presented herein should be useful in modeling the lower temperature oxidation of the five compounds considered, especially at low temperature where the HO2 is expected to exist at reactive levels.

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Domestic collaboration
International collaboration
Citation topics
7 Engineering & Materials Science
7.177 Combustion
7.177.238 Combustion Dynamics
Web Of Science research areas
Chemistry, Multidisciplinary
ESI research areas
Chemistry
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