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Title: DFT studies of the hydrogen abstraction from primary alcohols by O2 in relation with cetane number data
Journal: J. Mol. Struct. THEOCHEM
Volume: 631
Page(s): 241 - 250
Year: 2003
Reference type: Journal article
Squib: 2003ABO/ELM241-250
Reaction:
n-C4H9OH + O2 → Products + HO2
Reaction order:
2
Temperature:
1000
K
Rate expression:
5.89x10-21 [cm3/molecule s]
Category: Theory
Data type:
Transition state theory
Comments:
1) Results are based upon B3LYP/6-311G(d,p) calculations of structures and energies for the reacting species.
2) Rate equations for O2 abstraction from each carbon site are also listed.
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