Original Article

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

  1. Mohammednoor Altarawneh1,*,
  2. Ala'A H. Al-Muhtaseb1,
  3. Bogdan Z. Dlugogorski2,
  4. Eric M. Kennedy2,
  5. John C. Mackie2,†

Article first published online: 1 MAR 2011

DOI: 10.1002/jcc.21756

Issue

Journal of Computational Chemistry

Journal of Computational Chemistry

Volume 32, Issue 8, pages 1725–1733, June 2011

Additional Information

How to Cite

Altarawneh, M., Al-Muhtaseb, A. H., Dlugogorski, B. Z., Kennedy, E. M. and Mackie, J. C. (2011), Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene, and phenol. J. Comput. Chem., 32: 1725–1733. doi: 10.1002/jcc.21756

Author Information

  1. 1

    Department of Chemical Engineering, Al-Hussein Bin Talal University, Ma'an-Jordan, Jordan

  2. 2

    Process Safety and Environment Protection Research Group, School of Engineering, The University of Newcastle, Callaghan, New South Wales 2308, Australia

  1. †

    School of Chemistry, The University of Sydney, Australia

*Department of Chemical Engineering, Al-Hussein Bin Talal University, Ma'an-Jordan, Jordan

Publication History

  1. Issue published online: 7 APR 2011
  2. Article first published online: 1 MAR 2011
  3. Manuscript Accepted: 23 DEC 2010
  4. Manuscript Revised: 20 DEC 2010
  5. Manuscript Received: 11 SEP 2010

Funded by

  • Australian Research Council

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Keywords:

  • HO2 radical;
  • TST;
  • methanol;
  • ethenol;
  • acetaldehyde;
  • toluene;
  • phenol

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. © 2011 Wiley Periodicals, Inc. J Comput Chem 2011

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