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Author(s):   Abou-Rachid, H.; El Marrouni, K.; Kaliaguine, S.
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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