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dc.contributor.authorMahmoud, M.A.M.en
dc.contributor.authorEl-Demerdash, S.H.en
dc.contributor.authorEl-Gogary, T.M.en
dc.contributor.authorEl-Nahas, A.M.en
dc.date.accessioned2018-07-17T08:42:20Z
dc.date.available2018-07-17T08:42:20Z
dc.date.issued2018-12-12
dc.identifier.citationMahmoud, M.A.M., El-Demerdash, S.H., El-Gogary, T.M., El-Nahas, A.M. (2019) Atmospheric Oxidation of Methyl Propanoate by the OH radical. Russian Journal of Physical Chemistry, 92, 2476en
dc.identifier.issn0036-0244
dc.identifier.urihttp://hdl.handle.net/2086/16360
dc.descriptionThe file attached to this record is the author's final peer reviewed version.en
dc.description.abstractAtmospheric oxidation of methyl propanoate (MP) by the OH radical has been performed using density functional theory (BMK, BBIK) and ab initio (MP2, CBS-QB3) calculations. The thermodynamic and kinetic parameters are calculated. Three channels have been discussed. These reactions occur through low energy barriers of 3.2–4.3 kcal/mol. The energy barriers increase in the order α < μ < β at CBS–QB3. However, BMK shows slightly different order. Rate constants and branching ratios reveal that the H-abstraction from Cα is as the dominant reaction over the whole temperature range of 200–300 K, with a competition from Cβ channel at lower temperature. The BB1K data reproduce the available experimental rate constant.en
dc.language.isoenen
dc.publisherSpringeren
dc.subjectMethyl propanoateen
dc.subjectatmospheric oxidationen
dc.subjectDFTen
dc.subjectab initioen
dc.subjectrate constantsen
dc.titleAtmospheric Oxidation of Methyl Propanoate by the OH radicalen
dc.typeArticleen
dc.identifier.doihttps://dx.doi.org/10.1134/S0036024418120294
dc.peerreviewedYesen
dc.funderN/Aen
dc.projectidN/Aen
dc.cclicenceCC-BY-NCen
dc.date.acceptance2018-05-07en


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