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Low-volatility poly-oxygenates in the OH-initiated atmospheric oxidation of α-pinene: Impact of non-traditional peroxyl radical chemistry

dc.contributor.authorVereecken, L.
dc.contributor.authorMüller, J.-F.
dc.contributor.authorPeeters, J.
dc.date2007
dc.date.accessioned2016-09-27T11:09:46Z
dc.date.available2016-09-27T11:09:46Z
dc.identifier.urihttps://orfeo.belnet.be/handle/internal/4401
dc.descriptionFollowing new insights on non-traditional peroxyl radical chemistry, we present an update to our earlier OH-initiated α-pinene degradation mechanism (Peeters et al., Phys. Chem. Chem. Phys., 2001, 3, 5489), incorporating ring closure reactions and a fast H-shift isomerization in certain key peroxyl and oxy radical intermediates. These changes, affecting only a single branch of the comprehensive mechanism and based on extensive quantum-chemical and theoretical kinetic calculations, show significant formation, ∼20% overall, of poly-oxygenated (hydro)peroxides in atmospheric conditions. These low-volatility compounds are expected to have a significant impact on aerosol formation, and are believed to be the high-mass product compounds observed in available experimental work. The proposed changes also affect the predicted acetone yield, matching the experimental data closely.
dc.languageeng
dc.relation.ispartofseries
dc.titleLow-volatility poly-oxygenates in the OH-initiated atmospheric oxidation of α-pinene: Impact of non-traditional peroxyl radical chemistry
dc.typeArticle
dc.subject.frascatiChemical sciences
dc.audienceScientific
dc.subject.freeacetone
dc.subject.freealpha-pinene
dc.subject.freehydroxide
dc.subject.freehydroxide ion
dc.subject.freeoxygen
dc.subject.freeperhydroxyl radical
dc.subject.freeperoxide
dc.subject.freepinene
dc.subject.freeterpene
dc.subject.freearticle
dc.subject.freeatmosphere
dc.subject.freechemistry
dc.subject.freeoxidation reduction reaction
dc.subject.freevolatilization
dc.subject.freeAcetone
dc.subject.freeAtmosphere
dc.subject.freeHydroxides
dc.subject.freeMonoterpenes
dc.subject.freeOxidation-Reduction
dc.subject.freeOxygen
dc.subject.freePeroxides
dc.subject.freeVolatilization
dc.source.titlePhysical Chemistry Chemical Physics
dc.source.volume9
dc.source.issue38
dc.source.page5241-5248
Orfeo.peerreviewedYes
dc.identifier.doi10.1039/b708023a
dc.identifier.scopus2-s2.0-34848858909


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