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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-C3H7OHCH3CH=CH2 + H2O
Reaction order:   1
Temperature:   500 - 2500 K
Pressure:  1.01 bar
Rate expression:   1.57x1021 [s-1] (T/298 K)-9.13 e-325811 [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 1.28E-15
600 1.14E-10
700 3.15E-7
800 1.02E-4
900 8.02E-3
1000 2.38E-1
1100 3.52E0
1200 3.09E1
1300 1.84E2
1400 8.04E2
1500 2.77E3
1600 7.86E3
1700 1.91E4
1800 4.07E4
1900 7.82E4
2000 1.37E5
2100 2.24E5
2200 3.42E5
2300 4.94E5
2400 6.81E5
2500 9.01E5