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Results from theoretical study of hydrogen abstraction from phenol and toluene by the hydroperoxyl radical are reported. The free radical reactions considered have rates differing by six orders of magnitudes yet have nearly equal reaction heats. The corresponding potential energy profiles and reaction mechanisms are studied using the DFT B3LYP/6-311+G(2d,2p) method. The calculations correctly predict...
Reaction mechanisms of hydrogen abstraction from phenol and toluene by the hydroperoxyl radical are probed by theoretical calculations of deuterium kinetic isotope effect (KIE). In experiment the given free-radical reactions have nearly equal reaction heats and rates differing by 6 orders of magnitudes, yet demonstrate high H/D KIEs. The mechanism of phenol–peroxyl reaction is described by the proton-coupled...
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