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Author(s):   Tokmakov, I.V.; Kim, G.S.; Kislov, V.V.; Mebel, A.M.; Lin, M.C.
Title:   The reaction of phenyl radical with molecular oxygen: A G2M study of the potential energy surface
Journal:   J. Phys. Chem. A
Volume:   109
Page(s):   6114 - 6127
Year:   2005
Reference type:   Journal article
Squib:   2005TOK/KIM6114-6127

Reaction:   Phenyl + O2 → Products
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   No rate constants are reported. The potential energy surface for the reaction of C6H5 with O2 was investigated with ab initio G2M calculations. The main initial reaction is barrierless addition of O2 to form phenylperoxy. Subsequent processes are complex. The article provides the energetics and molecular parameters for appoximately 40 species involved in the reaction of phenyl radical with O2. The mechanism is discussed in detail.

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