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Chlorine-catalysed Pyrolysis of 1,2-Dichloroethane. Part 2.-Unimolecular Decomposition of the 1,2-Dichloroethyl Radical and its Reverse Reaction

DOI: 10.1039/f19827800677

Source and publish data:

Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases p. 677 - 694 (1982)

Update date:2022-08-29

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Authors:

Ashmore, Philip G.Ashmore, Philip G.

Owen, Anthony J.Owen, Anthony J.

Robinson, Peter J.Robinson, Peter J.

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Article abstract of DOI:10.1039/f19827800677

Fall-off curves for the unimolecular rate constant k2 of the reaction have been calculated by the Forst and RRKM methods and compared with the experimental results reported in Part 1 and by Huybrechts et al.The Forst calculations can be fitted to the Part 1 results, but then predict K2(infinite) values that lie below the experimental results of Huybrechts et al. which refer to lower temperatures and higher pressures.In contrast RRKM calculations using higher Arrhenius parameters give fall-off curves that are compatible with all available experimental data.The preferred RRKM models without allowance for the centrifugal effect have E2(infinite) ca 19.6 kcal/mol (82 kJ 1/mol) and A2(infinite) ca 1E14.0 s-1.When a reasonable centrifugal effect is allowed for the early transition state (I+/I ca 2) the preferred models have E2 ca 20.0 kcal 1/mol (84 kJ 1/mol) and A2(infinite) ca 1E14.3 s-1.Our experimental evaluations of k(p)-2 are used in conjunction with earlier experimental results and RRKM-based calculations for the reverse reaction to evaluate A-2(infinite) and E-2(infinite).

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