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Author(s):   McFerrin, C.A.; Hall, R.W.; Dellinger, B.
Title:   Ab initio study of the formation and degradation reactions of chlorinated phenols
Journal:   J. Mol. Struct. Theochem
Volume:   902
Page(s):   5 - 14
Year:   2009
Reference type:   Journal article
Squib:   2009MCF/HAL5-14

Reaction:   3-chlorophenoxy → CO + cyc-C5H4Cl
Reaction order:   1
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   The formation, stability, and reactivity of chlorinated phenoxyl radicials was studied using ab initio methods. All 19 congeners from mono- to penta-chlorinated species were considered. The radical species are formed in combustion reactions via unimolecular scission of the phenoxyl-hydrogen bond or hydrogen atom abstraction by hydrogen atom or hydroxyl radical. The resulting radicals are stable with respect to unimolecular decomposition and reaction with molecular oxygen is relatively slow. Activation energies are similar to those of the phenoxyl radical for both the decomposition pathway and the reaction with molecular oxygen at the more reactive para-position. No rate constant values were calculated.

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