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Title: On the kinetic mechanism of CHF2CHF2 and CHF2CF3 with X atoms (X = F, Cl) reactions
Journal: J. Mol. Struct. Theochem
Volume: 808
Page(s): 17 - 24
Year: 2007
Reference type: Journal article
Squib: 2007ZHA/JI17-24
Reaction:
C2F5H + Cl → C2F5 + HCl
Reaction order:
2
Temperature:
200 - 1500
K
Rate expression:
1.2x10-12 [cm3/molecule s] (T/298 K)2.46 e21711 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is pressure independent
Comments:
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 200 | 2.11E-7 |
| 300 | 7.38E-9 |
| 400 | 1.70E-9 |
| 500 | 7.98E-10 |
| 600 | 5.23E-10 |
| 700 | 4.11E-10 |
| 800 | 3.58E-10 |
| 900 | 3.33E-10 |
| 1000 | 3.22E-10 |
| 1100 | 3.21E-10 |
| 1200 | 3.27E-10 |
| 1300 | 3.36E-10 |
| 1400 | 3.50E-10 |
| 1500 | 3.66E-10 |