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Title: A QSAR study on the kinetics of the reactions of aliphatic alcohols with the photogenerated hydroxyl radicals
Journal: J. Mol. Struct. THEOCHEM
Volume: 631
Page(s): 189 - 207
Year: 2003
Reference type: Journal article
Squib: 2003HAT/CIN189-207
Reaction:
n-C4H9OH + ·OH → CH3CH2CHCH2OH + H2O
Reaction order:
2
Temperature:
298
K
Rate expression:
9.21x10-18 [cm3/molecule s]
Category: Theory
Data type:
Transition state theory
Comments:
TST calculations based on quantum chemical study performed using the PM3 and SCF (RHF or UHF) methods.
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