Skip navigation
Skip navigation

OH-initiated oxidation of toluene. 3. Low energy routes to cresol and oxoheptadienal

Frankcombe, Terry

Description

The toluene-OH-O2 system implicated in the atmospheric degradation of toluene is studied further using quantum chemistry methods. Two new reaction mechanisms are explored as alternatives to the previously proposed mechanism. While the previous mechanism involves surmounting a 170 kJ/mol barrier, the new equivalent cresol formation route has a barrier above the asymptotic state calculated to be 12 kJ/mol at the B3LYP/6-311G(2df,2pd) level. The new oxoheptadienal formation route occurs via two...[Show more]

dc.contributor.authorFrankcombe, Terry
dc.date.accessioned2015-12-10T22:36:25Z
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/1885/56671
dc.description.abstractThe toluene-OH-O2 system implicated in the atmospheric degradation of toluene is studied further using quantum chemistry methods. Two new reaction mechanisms are explored as alternatives to the previously proposed mechanism. While the previous mechanism involves surmounting a 170 kJ/mol barrier, the new equivalent cresol formation route has a barrier above the asymptotic state calculated to be 12 kJ/mol at the B3LYP/6-311G(2df,2pd) level. The new oxoheptadienal formation route occurs via two successive reactions with OH, with the highest barrier lying 200 kJ/mol below the energy of the reactants. Neither of the newly proposed reaction mechanisms involves forming a toluene oxide intermediate.
dc.publisherAmerican Chemical Society
dc.sourceJournal of Physical Chemistry A
dc.subjectKeywords: Degradation; Energy barriers; Oxidation; Quantum chemistry; Reaction kinetics; Atmospheric degradation; Cresol formation; Toluene; aldehyde; alkene; cresol; hydroxyl radical; oxygen; toluene; article; chemical model; chemistry; conformation; energy transf
dc.titleOH-initiated oxidation of toluene. 3. Low energy routes to cresol and oxoheptadienal
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume112
dc.date.issued2008
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationu4005981xPUB371
local.type.statusPublished Version
local.contributor.affiliationFrankcombe, Terry, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue7
local.bibliographicCitation.startpage1572
local.bibliographicCitation.lastpage1575
local.identifier.doi10.1021/jp710446r
dc.date.updated2015-12-09T10:35:47Z
local.identifier.scopusID2-s2.0-39849093752
local.identifier.thomsonID000253222100025
CollectionsANU Research Publications

Download

File Description SizeFormat Image
01_Frankcombe_OH-initiated_oxidation_of_2008.pdf54.91 kBAdobe PDF    Request a copy


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  19 May 2020/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator