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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 → CH3C(OH) + CH4
Reaction order:   1
Temperature:   500 - 2500 K
Pressure:  1.01 bar
Rate expression:   2.63x1027 [s-1] (T/298 K)-15.53 e-441474 [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 6.47E-23
600 1.85E-16
700 5.23E-12
800 8.62E-9
900 2.21E-6
1000 1.57E-4
1100 4.46E-3
1200 6.44E-2
1300 5.59E-1
1400 3.27E0
1500 1.40E1
1600 4.71E1
1700 1.29E2
1800 3.02E2
1900 6.16E2
2000 1.12E3
2100 1.86E3
2200 2.85E3
2300 4.09E3
2400 5.52E3
2500 7.10E3