Reactions of phenoxy radicals in the gas phase

Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates

“…Alzueta et al [254] have written the formation of the ortho and para isomers, the other authors considered only one isomer. As proposed by Buth et al [288], Alzueta et al [254] and Da Costa et al [256] have also written the minor channel leading to cyclopentadienyl radicals and carbon dioxide. The disproportionations of phenoxy and cresoxy radicals with HO 2 • radicals to give an alcohol and an oxygen molecule, which were only considered in Nancy and in Lyngby, have been shown to have an important retarding effect near 900 K under jet-stirred reactor conditions [256,266].…”

A wide range kinetic modeling study of pyrolysis and oxidation of benzene

“…The formation of the two benzoquinone isomers is supported by the ab initio study of Lin and Mebel [70] and by Buth et al [71]. The two benzoquinone isomers are lumped into a single equivalent species.…”

Experimental and modeling study of the oxidation of benzene

“…Resonance‐stabilized phenoxy radicals can react either by the classical CO elimination to form cyclopentadienyl radicals (45) or by termination steps with other radicals (46–50). The reaction of phenoxy radicals with ·O· atoms has been experimentally studied at room temperature by Buth et al 55, who have identified the formation of benzoquinone (49) and cyclopentadiene (50). Ab initio calculations of Lin and Mebel 38 have provided evidence for a possible third channel, involving the formation of hydroxyphenoxy radicals (48).…”