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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:
4.7x1013 [s-1] (T/298 K)0.83 e-390786 [±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 composite CBS-Q levels of theory based on a B3LYP/6-31++G(d) optimized structure.
Listed uncertainty in rate was estimated by authors at 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 | 4.31E-55 |
| 400 | 5.59E-38 |
| 500 | 1.08E-27 |
| 600 | 8.00E-21 |
| 700 | 6.58E-16 |
| 800 | 3.24E-12 |
| 900 | 2.45E-9 |
| 1000 | 4.95E-7 |
| 1100 | 3.84E-5 |
| 1200 | 1.45E-3 |
| 1300 | 3.15E-2 |
| 1400 | 4.44E-1 |
| 1500 | 4.40E0 |