Kinetic Studies of Chlorobenzene Reactions with Hydrogen Atoms and Phenyl Radicals and the Thermochemistry of 1-Chlorocyclohexadienyl Radicals

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Article on kinetic studies of chlorobenzene reactions with hydrogen atoms and phenyl radicals and the thermochemistry of 1-chlorocyclohexadienyl radicals.

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22 p.

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Gao, Yide & Marshall, Paul 2009.

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Article on kinetic studies of chlorobenzene reactions with hydrogen atoms and phenyl radicals and the thermochemistry of 1-chlorocyclohexadienyl radicals.

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22 p.

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Abstract: Atomic H and Cl were monitored by time-resolved resonance spectroscopy in the vacuum ultraviolet, following 193 nm laser flash photolysis of C6H5Cl and mixtures with NH3, over 300–1020 K and with Ar bath gas pressures from 30 to 440 mbar. Below 550 K simple exponential decays of [H] were observed, and attributed to addition to form chlorocyclohexadienyl radicals. This addition was reversible over 550–630 K and the equilibrium constant was determined by a third law approach. The addition rate constant can be summarized as (1.51 ± 0.11) × 10−11exp((−1397 ± 29)/T) cm3 molecule−1 s−1 (300–630 K, 1σ uncertainties), and the C–H bond dissociation enthalpy in 1-chlorocyclohexadienyl was determined to be 108.1 ± 3.3 kJ mol−1 at 298 K. At higher temperatures the photolysis of chlorobenzene yielded H atoms, which is attributed to the reaction of phenyl with chlorobenzene with a rate constant of (4.5 ± 1.8) × 10−10exp((−4694 ± 355)/T) cm3 molecule−1 s−1 over 810–1020 K. These and other reaction pathways are discussed in terms of information about the potential energy surface obtained via B3LYP/6-311G(2d,d,p) density functional theory.

This is the accepted manuscript version of the article. Reprinted with permission from Elsevier Science Ltd., all rights reserved. The final definitive version is available here: http://www.sciencedirect.com/science/article/pii/S1540748908000333

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  • Proceedings of the Combustion Institute, 2009, Amsterdam: Elsevier Science Ltd., pp. 351-357

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  • Publication Title: Proceedings of the Combustion Institute
  • Volume: 32
  • Issue: 1
  • Page Start: 351
  • Page End: 357
  • Peer Reviewed: Yes

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  • 2009

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  • Oct. 2, 2015, 9:40 a.m.

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Gao, Yide & Marshall, Paul. Kinetic Studies of Chlorobenzene Reactions with Hydrogen Atoms and Phenyl Radicals and the Thermochemistry of 1-Chlorocyclohexadienyl Radicals, article, 2009; [Amsterdam, Netherlands]. (digital.library.unt.edu/ark:/67531/metadc725769/: accessed September 24, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.