Rate constant for the reaction C₂H₅ + HBr → C₂H₆ + Br

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Article on the rate constant for the reaction C2H5 + HBr → C2H6 + Br.

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9 p.

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Golden, David M.; Peng, Jingping; Goumri, Abdellatif; Yuan, Jessie & Marshall, Paul January 23, 2012.

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Article on the rate constant for the reaction C2H5 + HBr → C2H6 + Br.

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9 p.

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Abstract: RRKM theory has been employed to analyze the kinetics of the title reaction, in particular, the once-controversial negative activation energy. Stationary points along the reaction coordinate were characterized with coupled cluster theory combined with basis set extrapolation to the complete basis set limit. A shallow minimum, bound by 9.7 kJ mol–1 relative to C2H5 + HBr, was located, with a very small energy barrier to dissociation to Br + C2H6. The transition state is tight compared to the adduct. The influence of vibrational anharmonicity on the kinetics and thermochemistry of the title reaction were explored quantitatively. With adjustment of the adduct binding energy by ∼4 kJ mol–1, the computed rate constants may be brought into agreement with most experimental data in the literature, including new room-temperature results described here. There are indications that at temperatures above those studied experimentally, the activation energy may switch from negative to positive.

Reprinted with permission from the Journal of Physical Chemistry A. Copyright 2012 American Chemical Society.

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  • Journal of Physical Chemistry A, 2012, Washington D.C.: American Chemical Society, pp. 5847-5855

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  • Publication Title: Journal of Physical Chemistry A
  • Volume: 116
  • Issue: 24
  • Page Start: 5847
  • Page End: 5855
  • Pages: 9
  • Peer Reviewed: Yes

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  • September 20, 2011

Accepted Date

  • January 17, 2012

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  • January 23, 2012

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  • March 17, 2015, 10:38 a.m.

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  • March 24, 2015, 12:08 p.m.

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Golden, David M.; Peng, Jingping; Goumri, Abdellatif; Yuan, Jessie & Marshall, Paul. Rate constant for the reaction C₂H₅ + HBr → C₂H₆ + Br, article, January 23, 2012; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc501410/: accessed October 18, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.