OH-initiated oxidation of toluene. 1. Quantum chemistry investigation of the reaction path
Date
2007
Authors
Frankcombe, Terry
Smith, Sean C
Journal Title
Journal ISSN
Volume Title
Publisher
American Chemical Society
Abstract
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 toluene oxides to the cresols. The quantum chemistry results largely support the plausibility of the mechanism proposed by Klotz et al. The system provides a rich set of reactions with which to test statistical kinetic theories.
Description
Keywords
Keywords: Isomerization; Kinetics; Oxidation; Photolysis; Quantum chemistry; Statistical methods; Cresols; Minimum energy pathway; Photolysis products; Reaction paths; Toluene
Citation
Collections
Source
Journal of Physical Chemistry A
Type
Journal article
Book Title
Entity type
Access Statement
License Rights
Restricted until
2037-12-31
Downloads
File
Description