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Author(s):   Zheng, J. J.; Meana-Paneda, R.; Truhlar, D. G.
Title:   Prediction of Experimentally Unavailable Product Branching Ratios for Biofuel Combustion: The Role of Anharmonicity in the Reaction of Isobutanol with OH
Journal:   J. Am. Chem. Soc.
Volume:   136
Page(s):   5150 - 5160
Year:   2014
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2014ZHE/MEA5150-5160

Reaction:   iso-C4H9OH + ·OH → (CH3)2CHC(·)HOH + H2O
Reaction order:   2
Temperature:   200 - 2400 K
Rate expression:   no rate data available
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction. Rate constants were calculated for a wide range of temperatures; however, no Arrhenius expression is given for the k(T) dependence. A non-Arrhenius fit is presented in the following form: k = A ((T+T0)/300 K)n exp(-E(T+T0)/R(T2+T02)) cm3 molecule-1 s-1, where A = 6.587×10-13, n = 2.001, E = 0.9924 kcal/mol, and T0 = 30.79 K.

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