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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 → 1,3-Butadiene + H2
Reaction order:
1
Temperature:
600 - 2000
K
Pressure: 1.01 bar
Rate expression:
4.37x109 [s-1] (T/298 K)2.99 e-157360 [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 | 7.11E-4 |
| 700 | 1.02E-1 |
| 800 | 4.48E0 |
| 900 | 8.82E1 |
| 1000 | 9.91E2 |
| 1100 | 7.36E3 |
| 1200 | 4.01E4 |
| 1300 | 1.71E5 |
| 1400 | 6.05E5 |
| 1500 | 1.83E6 |
| 1600 | 4.89E6 |
| 1700 | 1.18E7 |
| 1800 | 2.59E7 |
| 1900 | 5.30E7 |
| 2000 | 1.02E8 |