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Title: The contribution of tunnelling to the 1,5 H-shift isomerisation reaction of alkoxyl radicals
Journal: Phys. Chem. Chem. Phys.
Volume: 10
Page(s): 965 - 973
Year: 2008
Reference type: Journal article
Squib: 2008SOM965-973
Reaction:
2-pentoxy radical → CH3CH2CH2CHO + ·CH3
Reaction order:
1
Temperature:
200 - 900
K
Pressure: 0.27 bar
Rate expression:
1.12x1013 [s-1] (T/298 K)-5.49 e-67422 [J/mole]/RT
Category: Theory
Data type:
Ab initio
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 200 | 2.46E-4 |
| 250 | 2.41E-1 |
| 300 | 1.97E1 |
| 350 | 4.02E2 |
| 400 | 3.49E3 |
| 450 | 1.74E4 |
| 500 | 5.92E4 |
| 550 | 1.53E5 |
| 600 | 3.25E5 |
| 650 | 5.91E5 |
| 700 | 9.60E5 |
| 750 | 1.42E6 |
| 800 | 1.96E6 |
| 850 | 2.55E6 |
| 900 | 3.17E6 |