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Accessibility information
Author(s):   Bui, B.H.; Zhu, R.S.; Lin, M.C.
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(CH3)2CO + H2
Reaction order:   1
Temperature:   500 - 2500 K
Rate expression:   1.65x108 [s-1] (T/298 K)4.58 e-292445 [J/mole]/RT
Bath gas:   Ar
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is high 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) [s-1]
500 4.98E-22
600 1.42E-16
700 1.24E-12
800 1.23E-9
900 2.78E-7
1000 2.24E-5
1100 8.50E-4
1200 1.82E-2
1300 2.50E-1
1400 2.43E0
1500 1.78E1
1600 1.03E2
1700 4.97E2
1800 2.04E3
1900 7.30E3
2000 2.33E4
2100 6.73E4
2200 1.78E5
2300 4.38E5
2400 1.01E6
2500 2.18E6