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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 + ·OH → CH3CH(·)CH2CHO + H2O
Reaction order:
2
Temperature:
298
K
Rate expression:
6.0x10-13 [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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