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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 + ·OH → CH3C(O)CH2(·) + H2O
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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