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Title: Detailed kinetic study of the ring opening of cycloalkanes by CBS-QB3 calculations
Journal: J. Phys. Chem. A
Volume: 110
Page(s): 12693 - 12704
Year: 2006
Reference type: Journal article
Squib: 2006SIR/GLA12693-12704
Reaction:
CH2CH2CH2CH2 → 1-C4H8
Reaction order:
1
Temperature:
600 - 2000
K
Rate expression:
8.75x1010 [s-1] (T/298 K)2.17 e-68785 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
Pressure dependence:
None reported
Comments:
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 600 | 4.11E5 |
| 700 | 4.12E6 |
| 800 | 2.41E7 |
| 900 | 9.82E7 |
| 1000 | 3.09E8 |
| 1100 | 8.08E8 |
| 1200 | 1.83E9 |
| 1300 | 3.69E9 |
| 1400 | 6.83E9 |
| 1500 | 1.18E10 |
| 1600 | 1.91E10 |
| 1700 | 2.95E10 |
| 1800 | 4.38E10 |
| 1900 | 6.28E10 |
| 2000 | 8.72E10 |