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©NIST, 2013
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Author(s):   Bao, JL; Meana-Paneda, R; Truhlar, DG
Title:   Multi-path variational transition state theory for chiral molecules: the site-dependent kinetics for abstraction of hydrogen from 2-butanol by hydroperoxyl radical, analysis of hydrogen bonding in the transition state, and dramatic temperature dependence of the activation energy
Journal:   Chemical Science
Volume:   6
Page(s):   5866 - 5866
Year:   2015
Comments:   10.1039/c5sc01848j
Reference type:   Journal article
Squib:   2015BAO/MEA5866-5866

Reaction:   sec-C4H9OH + HO2 → CH3CH(·)CH(OH)CH3 + H2O2
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 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.

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