Rate coefficients and product branching measurements for the reaction OH + bromopropane from 230 to 360 K

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Article on rate coefficient and product branching measurements for the reaction OH + bromopropane from 230 to 360 K.

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9 p.

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Gilles, Mary K.; Burkholder, James B. (James Bart), 1954-; Gierczak, Tomasz; Marshall, Paul & Ravishankara, A. R. May 8, 2002.

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Article on rate coefficient and product branching measurements for the reaction OH + bromopropane from 230 to 360 K.

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9 p.

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Abstract: Rate coefficients over the range of 230−360 K were measured for the reaction of OH with the following bromopropane isotopomers:  CH3CH2CH2Br (k1), CD3CH2CH2Br (k2), CD3CH2CD2Br (k3), CH3CD2CD2Br (k4), and CD3CD2CD2Br (k5). The hydroxyl radical was produced by pulsed laser photolysis and detected via laser induced fluorescence. Reaction 1 can occur by H atom abstraction from three different carbon sites:  OH + CH3CH2CH2Br → CH3CH2CHBr + H2O (1a; α); → CH3CHCH2Br + H2O (1b; β); or → CH2CH2CH2Br + H2O (1c; γ). Branching ratios obtained from an analysis of the kinetic data at 298 K are k1c /k1 = 0.12 ± 0.08, k1b /k1 = 0.56 ± 0.04, and k1a /k1 = 0.32 ± 0.08; uncertainties given are 2 standard deviations and do not include systematic uncertainties. Stable products formed following reaction 1 in a NOx/O2 environment were measured using long path infrared absorption. Bromoacetone and propanal were observed in the ratio [(CH3C(O)CH2Br)/(CH3CH2CHO)] of 1.65 ± 0.50 with an absolute bromoacetone yield of 0.5 ± 0.2 at room temperature. The product yields are consistent with the rate coefficient data. Ab initio calculations show that C−H bond energies at both the α and β sites decrease (relative to propane) by the addition of Br at the α site. The calculated transition state energies decrease in the order γ > α > β, in qualitative agreement with the experimental observations.

Reprinted with permission from the Journal of Physical Chemistry A. Copyright 2002 American Chemical Society.

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  • Journal of Physical Chemistry A, 2002, Washington D.C.: American Chemical Society, pp. 5358-5366

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  • Publication Title: Journal of Physical Chemistry A
  • Volume: 106
  • Issue: 21
  • Page Start: 5358
  • Page End: 5366
  • Pages: 9
  • Peer Reviewed: Yes

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  • May 8, 2002

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  • March 17, 2015, 10:38 a.m.

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Gilles, Mary K.; Burkholder, James B. (James Bart), 1954-; Gierczak, Tomasz; Marshall, Paul & Ravishankara, A. R. Rate coefficients and product branching measurements for the reaction OH + bromopropane from 230 to 360 K, article, May 8, 2002; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc501405/: accessed October 17, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.