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Author(s):   Castaneda, R.; Iuga, C.; Alvarez-Idaboy, J. R.; Vivier-Bunge, A.
Title:   Rate Constants and Branching Ratios in the Oxidation of Aliphatic Aldehydes by OH Radicals under Atmospheric Conditions
Journal:   J. Mex. Chem. Soc.
Volume:   56
Page(s):   316 - 324
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012CAS/IUG316-324

Reaction:   CH3CH2CH2CHO + ·OHH2O + CH3CH2CH2CO
Reaction order:   2
Temperature:   298 K
Rate expression:   1.46x10-11 [cm3/molecule s]
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 range of temperatures (238 - 338 K); however, no Arrhenius expression is given for the k(T) dependence. Instead, rate constants for individual temperatures are presented in a tabular format. The quoted value is for 298 K.

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