Kinetic and modeling studies of the reaction of hydroxyl radicals with tetrachloroethylene

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Article on kinetic and modeling studies of the reaction of hydroxyl radicals with tetrachloroethylene.

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8 p.

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Tichenor, LeAnn B.; Graham, John L.; Yamada, Takahiro; Taylor, Philip H.; Peng, Jingping; Hu, Xiaohua et al. January 29, 2000.

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Article on kinetic and modeling studies of the reaction of hydroxyl radicals with tetrachloroethylene.

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8 p.

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Abstract: Rate coefficients are reported for the gas-phase reaction of the hydroxyl radical (OH) with C2Cl4 (k1) over an extended temperature range at 740 ± 10 Torr in a He bath gas. These absolute rate measurements were conducted using a laser photolysis/laser-induced fluorescence (LP/LIF) technique under slow flow conditions. The lower temperature values for k1 are within ±2σ of previous data using different techniques. The overall slope of our Arrhenius plot varies slightly from previously reported values. Agreement within our own data holds up to ∼720 K, but reliable measurement beyond this temperature was hampered by apparent thermal decomposition of our OH source (HONO). An Arrhenius fit to the data yielded the expression k1(T) = (1.68 ± 0.25) × 10-12 exp(−764.2 ± 79.1/T), whereas a three-parameter Arrhenius fit yielded the expression k1(T) = (1.93 ± 0.20) × 10-22(T)3.2 exp(660.8 ± 54.6/T), where k is in units of cm3 molecule-1 s-1. This work shows some deviation from previous low-temperature data. We propose that surface absorption influenced previously measured rate constants. Significant absorption was evident at low temperatures, and an experimental technique was developed to negate this effect. The predicted mechanisms were conceptualized using ab initio calculations to define the activated complex and transient intermediates, and thus predict the most likely path and products. Quantum RRK analysis yielded no overall pressure dependence. Model predictions indicate that trichloroethenol formation via Cl elimination dominates up to temperatures of 2000 K. At flame temperatures, the analysis also predicts increased formation of trichloroacetyl chloride with hydrogen elimination and back reaction to the original reactants.

Reprinted with permission from the Journal of Physical Chemistry A. Copyright 2000 American Chemical Society.

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  • Journal of Physical Chemistry A, 2000, Washington D.C.: American Chemical Society, pp. 1700-1707

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  • Publication Title: Journal of Physical Chemistry A
  • Volume: 104
  • Issue: 8
  • Page Start: 1700
  • Page End: 1707
  • Pages: 8
  • Peer Reviewed: Yes

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  • January 29, 2000

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  • March 17, 2015, 10:38 a.m.

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Tichenor, LeAnn B.; Graham, John L.; Yamada, Takahiro; Taylor, Philip H.; Peng, Jingping; Hu, Xiaohua et al. Kinetic and modeling studies of the reaction of hydroxyl radicals with tetrachloroethylene, article, January 29, 2000; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc501394/: accessed December 12, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.