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Issue 21, 2014
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Shock wave and modeling study of the thermal decomposition reactions of pentafluoroethane and 2-H-heptafluoropropane

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Abstract

The thermal decomposition reactions of CF3CF2H and CF3CFHCF3 have been studied in shock waves by monitoring the appearance of CF2 radicals. Temperatures in the range 1400–2000 K and Ar bath gas concentrations in the range (2–10) × 10−5 mol cm−3 were employed. It is shown that the reactions are initiated by C–C bond fission and not by HF elimination. Differing conclusions in the literature about the primary decomposition products, such as deduced from experiments at very low pressures, are attributed to unimolecular falloff effects. By increasing the initial reactant concentrations in Ar from 60 to 1000 ppm, a retardation of CF2 formation was observed while the final CF2 yields remained close to two CF2 per C2F5H or three CF2 per C3F7H decomposed. This is explained by secondary bimolecular reactions which lead to comparably stable transient species like CF3H, releasing CF2 at a slower rate. Quantum-chemical calculations and kinetic modeling help to identify the reaction pathways and provide estimates of rate constants for a series of primary and secondary reactions in the decomposition mechanism.

Graphical abstract: Shock wave and modeling study of the thermal decomposition reactions of pentafluoroethane and 2-H-heptafluoropropane

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Publication details

The article was received on 10 Oct 2013, accepted on 15 Nov 2013 and first published on 18 Dec 2013


Article type: Paper
DOI: 10.1039/C3CP54274B
Phys. Chem. Chem. Phys., 2014,16, 9797-9807

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    Shock wave and modeling study of the thermal decomposition reactions of pentafluoroethane and 2-H-heptafluoropropane

    C. J. Cobos, L. Sölter, E. Tellbach and J. Troe, Phys. Chem. Chem. Phys., 2014, 16, 9797
    DOI: 10.1039/C3CP54274B

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