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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-C3H7OHH2O + (CH3)2C
Reaction order:   1
Temperature:   500 - 2500 K
Pressure:  6.67E-2 bar
Rate expression:   1.99x1028 [s-1] (T/298 K)-17.23 e-430365 [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 2.93E-21
600 3.94E-15
700 6.23E-11
800 6.45E-8
900 1.12E-5
1000 5.75E-4
1100 1.23E-2
1200 1.39E-1
1300 9.64E-1
1400 4.62E0
1500 1.66E1
1600 4.71E1
1700 1.11E2
1800 2.25E2
1900 4.03E2
2000 6.50E2
2100 9.62E2
2200 1.32E3
2300 1.71E3
2400 2.10E3
2500 2.46E3