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Title: Thermal Decomposition of Iso-Propanol: First-Principles Prediction of Total and Product-Branching Rate Constants
Journal: J. Chem. Phys.
Volume: 117
Page(s): 11188 - 11195
Year: 2002
Reference type: Journal article
Squib: 2002BUI/ZHU11188-11195
Reaction:
iso-C3H7OH → H2O + (CH3)2C
Reaction order:
2
Temperature:
500 - 2500
K
Rate expression:
2.08x102 [cm3/molecule s] (T/298 K)-15.68 e-346514 [J/mole]/RT
Bath gas:
Ar
Category: Theory
Data type:
Ab initio
Pressure dependence:
Rate constant is low pressure limit
Comments:
The authors studied the unimolecular decomposition of iso-C3H7OH with a modified GAUSSIAN-2 method. Six low-lying product channels were identified. Elimination of water via a four-member transition state is dominant below 760 Torr over the temperature range 500?500 K. At higher pressures and over 1200 K, the cleavage of a C-C bond is predicted to be dominant. Rates of C-C bond fission were in reasonable accord with experiments while the water elimination channel was somewhat lower than experiment.
Calculated structures, energetics, and molecular properties of reactant, products, and transition states are provided.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 500 | 3.93E-38 |
| 600 | 2.43E-33 |
| 700 | 4.43E-30 |
| 800 | 9.31E-28 |
| 900 | 4.79E-26 |
| 1000 | 9.43E-25 |
| 1100 | 9.35E-24 |
| 1200 | 5.61E-23 |
| 1300 | 2.31E-22 |
| 1400 | 7.15E-22 |
| 1500 | 1.76E-21 |
| 1600 | 3.64E-21 |
| 1700 | 6.51E-21 |
| 1800 | 1.04E-20 |
| 1900 | 1.50E-20 |
| 2000 | 2.01E-20 |
| 2100 | 2.53E-20 |
| 2200 | 3.00E-20 |
| 2300 | 3.41E-20 |
| 2400 | 3.72E-20 |
| 2500 | 3.93E-20 |