The reaction of OH with acetone and acetone-d₆ from 298 to 832 K: Rate coefficients and mechanism

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Article on the reaction of OH with acetone and acetone-d₆ from 298 to 832 K and rate coefficients and mechanism.

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7 p.

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Yamada, Takahiro; Taylor, Philip H.; Goumri, Abdellatif & Marshall, Paul November 22, 2003.

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Article on the reaction of OH with acetone and acetone-d₆ from 298 to 832 K and rate coefficients and mechanism.

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7 p.

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Abstract: The pulsed laser photolysis/pulsed laser-induced fluorescence technique has been applied to obtain rate coefficients for OH+CH3C(O)CH3 and CD3C(O)CD3 of kH(298–832 K)=(3.99±0.40)×10−24T4.00 exp(453±44)/T and kD(298–710 K)=(1.94±0.31)×10−21T3.17 exp(−529±68)/T cm3 molecule−1 s−1, respectively. Three pathways were characterized via the CBS–QB3 ab initio method to obtain complete basis set limits for coupled-cluster theory. Addition to form CH3C(O)(OH)CH3, followed by dissociation to CH3+CH3C(O)OH, is negligibly slow. Variational transition state theory reveals that the dominant products are CH3C(O)CH2+H2O formed by direct abstraction at higher temperatures and via a hydrogen-bonded complex below about 450 K. Inclusion of tunneling gives good accord with the observed kinetic isotope effect down to about 250 K.

Copyright © 2003 American Institute of Physics. The following article appeared in the Journal of Chemical Physics, 119:20, http://dx.doi.org/10.1063/1.1619950

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  • Journal of Chemical Physics, 2003, Washington D.C.: American Institute of Physics, pp. 10600-10606

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  • Publication Title: Journal of Chemical Physics
  • Volume: 119
  • Issue: 20
  • Page Start: 10600
  • Page End: 10606
  • Pages: 7
  • Peer Reviewed: Yes

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  • November 22, 2003

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  • Feb. 6, 2015, 9:38 a.m.

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Yamada, Takahiro; Taylor, Philip H.; Goumri, Abdellatif & Marshall, Paul. The reaction of OH with acetone and acetone-d₆ from 298 to 832 K: Rate coefficients and mechanism, article, November 22, 2003; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc499085/: accessed July 18, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.