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OH-initiated oxidation of toluene. 2. Master equation simulation of toluene oxide isomerisation

Frankcombe, Terry; Smith, Sean C


In this work we continue our investigation of the toluene-OH-O2 system. We describe master equation modeling of the isomerization of toluene oxide, focusing on the formation of the cresols. A 15 isomer model is used. Simulations of both thermally activated processes and photolysis processes are described. In accord with experiment, it is found that photolysis with a high-energy light source should be expected to give a high yield of the thermal distribution of cresol products (dominated by the...[Show more]

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp067113a


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