Gas Phase Kinetics and Equilibrium of Allyl Radical Reactions with NO and NO₂

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Article on gas phase kinetics and equilibrium of allyl radical reactions with NO and NO₂.

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13 p.

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Rissanen, Matti P.; Amedro, Damien; Krasnoperov, Lev N.; Marshall, Paul & Timonen, Raimo S. January 11, 2013.

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Article on gas phase kinetics and equilibrium of allyl radical reactions with NO and NO₂.

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13 p.

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Abstract: Allyl radical reactions with NO and NO2 were studied in direct, time-resolved experiments in a temperature controlled tubular flow reactor connected to a laser photolysis/photoionization mass spectrometer (LP-PIMS). In the C3H5 + NO reaction 1, a dependence on the bath gas density was observed in the determined rate coefficients and pressure falloff parametrizations were performed. The obtained rate coefficients vary between 0.30–14.2 × 10–12 cm3 s–1 (T = 188–363 K, p = 0.39–23.78 Torr He) and possess a negative temperature dependence. The rate coefficients of the C3H5 + NO2 reaction 2 did not show a dependence on the bath gas density in the range used (p = 0.47–3.38 Torr, T = 201–363 K), and they can be expressed as a function of temperature with k(C3H5 + NO2) = (3.97 ± 0.84) × 10–11 × (T/300 K) –1.55±0.05 cm3 s–1. In the C3H5 + NO reaction, above 410 K the observed C3H5 radical signal did not decay to the signal background, indicating equilibrium between C3H5 + NO and C3H5NO. This allowed the C3H5 + NO ⇄ C3H5NO equilibrium to be studied and the equilibrium constants of the reaction between 414 and 500 K to be determined. With the standard second- and third-law analysis, the enthalpy and entropy of the C3H5 + NO ⇄ C3H5NO reaction were obtained. Combined with the calculated standard entropy of reaction (ΔS°298 = 137.2 J mol–1K–1), the third-law analysis resulted in ΔH°298 = 102.4 ± 3.2 kJ mol–1 for the C3H5–NO bond dissociation enthalpy.

Reprinted with permission from the Journal of Physical Chemistry A. Copyright 2013 American Chemical Society.

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  • Journal of Physical Chemistry A, 2013, Washington D.C.: American Chemical Society, pp. 793-805

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  • Publication Title: Journal of Physical Chemistry A
  • Volume: 117
  • Issue: 5
  • Page Start: 793
  • Page End: 805
  • Pages: 13
  • Peer Reviewed: Yes

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  • August 30, 2012

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  • January 10, 2013

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  • January 11, 2013

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  • Jan. 22, 2015, 9:04 a.m.

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Rissanen, Matti P.; Amedro, Damien; Krasnoperov, Lev N.; Marshall, Paul & Timonen, Raimo S. Gas Phase Kinetics and Equilibrium of Allyl Radical Reactions with NO and NO₂, article, January 11, 2013; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc488138/: accessed June 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.