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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:
CH2ClCH2Cl → C2H4 + 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 |