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

Frankcombe, Terry J. and Smith, Sean C. (2007) OH-initiated oxidation of toluene. 2. Master equation simulation of toluene oxide isomerization. Journal of Physical Chemistry Part A, 111 19: 3691-3696. doi:10.1021/jp067113a


Author Frankcombe, Terry J.
Smith, Sean C.
Title OH-initiated oxidation of toluene. 2. Master equation simulation of toluene oxide isomerization
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/jp067113a
Volume 111
Issue 19
Start page 3691
End page 3696
Total pages 6
Place of publication Washington, D.C., U.S.A.
Publisher American Chemical Society
Language eng
Subject 0306 Physical Chemistry (incl. Structural)
0307 Theoretical and Computational Chemistry
0904 Chemical Engineering
Formatted abstract
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 para isomer). Photolysis with a low-energy light source, on the other hand, favors formation of the thermally disfavored ortho isomer. Though the 15 isomer system is potentially an excellent test bed for the development of scalable master equation solution methods, existing scalable solution methods were found to fail on this system.
© 2007 American Chemical Society
Keyword Computer simulation
Isomerization
Light sources
Oxidation
Photolysis
Thermoanalysis
Cresols
Master equation
Thermal distribution
Toluene oxide
Toluene
Q-Index Code C1
Additional Notes Part 2 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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