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Author(s):   Duncan, J.R.; Solaka, S.A.; Setser, D.W.; Holmes, B.E.
Title:   Unimolecular HCI and HF Elimination Reactions of 1,2-Dichloroethane, 1,2-Difluoroethane, and 1,2-Chlorofluoroethane: Assignment of Threshold Energies
Journal:   J. Phys. Chem. A
Volume:   114
Page(s):   794 - 803
Year:   2010
Reference type:   Journal article
Squib:   2010DUN/SOL794-803

Reaction:   CH2ClCH2ClCH2=CHCl + HCl
Reaction order:   1
Temperature:   298 K
Rate expression:   no rate data available
Category:  Experiment
Data type:   Data too complex to abstract
Experimental procedure:   Static or low flow - Data taken vs time
Excitation technique:   Flash photolysis (laser or conventional)
Time resolution:   By end product analysis
Analytical technique:   Gas chromatography
Comments:   The recombination of CH2Cl and CH2F radicals was used to generate vibrationally excited CH2ClCH2Cl, CH2FCH2F, and CH2ClCH2F molecules with about 90 kcal/mol of energy in a room temperature bath gas. New experimental data for CH2ClCH2F have been obtained that are combined with previously published studies for C2H4Cl2 and C2H4F2 to determine the rate constants for elimination of HCl and HF at the energy of excitation. These experimental rate constants are compared to calculated statistical rate constants (RRKM) to assign threshold energies for HF and HCl elimination. The calculated rate constants are based on transition-state models obtained from calculations of electronic structures.

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