OH-initiated oxidation of toluene. 1. Quantum chemistry investigation of the reaction path
In this paper we present the results of a detailed quantum chemistry investigation of the toluene-OH-O2 system, mostly at the B3LYP/6-311G(2df,2pd) level. We focus on OH addition followed by H abstraction to O2, a mechanism based on that proposed by Klotz et al. [Phys. Chem. Chem. Phys. 2000, 2, 227] to explain the experimentally observed photolysis products. A notable feature of the calculated minimum energy pathway is the formation of ketone intermediates during the isomerization from the...[Show more]
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|Source:||Journal of Physical Chemistry A|
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