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Author(s):   Choi, J.H.;Nam, M.J.;Youn, S.E.
Title:   A theoretical investigation of the gas-phase oxidation reaction of the saturated tert-butyl radical
Journal:   ChemPhysChem
Volume:   7
Page(s):   2526 - 2532
Year:   2006
Reference type:   Journal article
Squib:   2006CHO/NAM2526-2532

Reaction:   tert-C4H9 + O· → (CH3)2CO + ·CH3
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Reaction potential energy surface was studied using quantum chemistry and microscopic energy-dependent rate constants (K(E)) were calculated using RRKM. The results indicate that acetone + CH3 product channel is dominant on the addition-elimination potential energy surface. However, direct absraction leading to isobutene + OH is barrierless and is expected to represent an important fraction fo the overall reaction.

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