OH-initiated oxidation of toluene. 1. Quantum chemistry investigation of the reaction path

Frankcombe, Terry J. and Smith, Sean C. (2007) OH-initiated oxidation of toluene. 1. Quantum chemistry investigation of the reaction path. Journal of Physical Chemistry Part A, 111 19: 3686-3690. doi:10.1021/jp067112i


Author Frankcombe, Terry J.
Smith, Sean C.
Title OH-initiated oxidation of toluene. 1. Quantum chemistry investigation of the reaction path
Journal name Journal of Physical Chemistry Part A   Check publisher's open access policy
ISSN 1089-5639
1520-5215
Publication date 2007-05-17
Sub-type Article (original research)
DOI 10.1021/jp067112i
Volume 111
Issue 19
Start page 3686
End page 3690
Total pages 5
Place of publication Washington, D.C., U.S.A.
Publisher American Chemical Society
Language eng
Subject 030703 Reaction Kinetics and Dynamics
0303 Macromolecular and Materials Chemistry
0307 Theoretical and Computational Chemistry
0904 Chemical Engineering
Formatted 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.
© 2007 American Chemical Society
Keyword Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Organic aerosol formation
Atmospheric oxidation
Aromatic peroxy
Mechanism
Hydrocarbons
Radicals
Chamber
Isomerization
Kinetics
Oxidation
Photolysis
Quantum chemistry
Statistical methods
Cresols
Minimum energy pathway
Photolysis products
Reaction paths
Toluene
Q-Index Code C1
Additional Notes Part 1 of "OH-Initiated Oxidation of Toluene". Part of the special issue "James A. Miller Festschrift"

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
School of Chemistry and Molecular Biosciences
 
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Created: Mon, 18 Feb 2008, 17:09:10 EST