Reaction and complex formation between OH radical and acetone

G. Vasvári, I. Szilágyi, Á Bencsura, S. Dóbé, T. Bérces, E. Henon, S. Canneaux, F. Bohr

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Abstract

Kinetics and mechanism of the reaction of OH with CH3C(O)CH3 have been studied by discharge-flow experiments and CCSD(T) quantum chemical computations. In the experiments, the rate coefficient for the overall reaction, OH + CH3C(O)CH3 → products (1), and the branching ratio for the specific reaction channel OH + CH3C(O)CH3 → CH2C(O)CH3 + H2O (1a) have been determined to be k1 = (1.04 ± 0.03) × 1011 cm3 mol-1 s-1 and Γ1a = k1a/k1 = 0.50 ± 0.04, respectively (T = 298 K). Two different reaction pathways have been characterized by ab initio calculations. Both H atom abstraction and OH addition to the C=O group have been found to occur through hydrogen bonded OH···CH3C(O)CH3 complexes. Most of our results support recent findings (M. Wollenhaupt, S. A. Carl, A. Horowitz and J. N. Crowley, J. Phys. Chem. A, 2000, 104, 2695; M. Wollenhaupt and J. N. Crowley, J. Phys. Chem. A, 2000, 104, 6429) but contradictions remain concerning the mechanism of this atmospherically important reaction.

Original languageEnglish
Pages (from-to)551-555
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume3
Issue number4
DOIs
Publication statusPublished - Feb 15 2001

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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