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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 + CH3CHOH
Reaction order:   1
Temperature:   500 - 2500 K
Pressure:  1.01 bar
Rate expression:   3.88x1031 [s-1] (T/298 K)-17.06 e-459624 [J/mole]/RT
Bath gas:   Ar
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is pressure dependent
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 5.49E-21
600 2.46E-14
700 9.23E-10
800 1.83E-6
900 5.30E-4
1000 4.09E-2
1100 1.22E0
1200 1.83E1
1300 1.61E2
1400 9.51E2
1500 4.07E3
1600 1.36E4
1700 3.68E4
1800 8.45E4
1900 1.69E5
2000 3.02E5
2100 4.90E5
2200 7.33E5
2300 1.02E6
2400 1.35E6
2500 1.69E6