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Author(s):   Zhu, L.; Bozzelli, J.W.
Title:   Cl2 Molecular Elimination Reaction from 1,2-Dichloroethane
Journal:   Chem. Phys. Lett.
Volume:   357
Page(s):   65 - 72
Year:   2002
Reference type:   Journal article
Squib:   2002ZHU/BOZ65-72

Reaction:   CH2ClCH2ClC2H4 + Cl2
Reaction order:   1
Temperature:   300 - 1500 K
Rate expression:   1.23x1013 [s-1] (T/298 K)0.89 e-412124 [±10460 J/mole]/RT
Uncertainty:   7.5
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is high pressure limit
Comments:   Transition-state energies were computed at the G3MP2 level of theory based on a MP2/6-31++G(d) optimized structure.

Listed uncertainty in rate was estimated by authors for a temperature of 1000 K.The authors conclude that the elimination of Cl2 is unimportant in the the thermal unimolecular decomposition of 1,2-dichloroethane and probably other chlorocarbons as well.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 2.17E-59
400 2.43E-41
500 1.72E-30
600 3.04E-23
700 4.65E-18
800 3.66E-14
900 3.97E-11
1000 1.07E-8
1100 1.06E-6
1200 4.89E-5
1300 1.26E-3
1400 2.05E-2
1500 2.31E-1