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Author(s):   Gonzalez-Lafont, K.; Lluch, J.M.
Title:   Rate constants of gas-phase hydrogen abstraction reactions: a balance between the association and the abstraction dynamical bottlenecks
Journal:   J. Mol. Struct. (Theochem)
Volume:   709
Page(s):   35 - 43
Year:   2004
Reference type:   Journal article
Squib:   2004GON/LLU35-43

Reaction:   (CH3)2CO + ·OHCH3C(O)OH + ·CH3
Reaction order:   2
Temperature:   150 - 1500 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 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. Instead, rate constants for individual temperatures are presented in a tabular format. Abstraction of H is the dominant channel. Additio-elimination pathway leading to acetic acid and methyl radical is responsible for 0.12 - 1.68 % of the overall reaction.

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