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dc.contributor.authorKHALED, Fethi
dc.contributor.authorGiri, Binod
dc.contributor.authorSzőri, Milán
dc.contributor.authorViskolcz, Béla
dc.contributor.authorFarooq, Aamir
dc.date.accessioned2015-11-05T08:40:05Z
dc.date.available2015-11-05T08:40:05Z
dc.date.issued2015-11-04
dc.identifier.citationAn Experimental and Theoretical Study on the Kinetic Isotope Effect of C2H6 and C2D6 Reaction with OH 2015 Chemical Physics Letters
dc.identifier.issn00092614
dc.identifier.doi10.1016/j.cplett.2015.10.057
dc.identifier.urihttp://hdl.handle.net/10754/581794
dc.description.abstractWe report experimental and theoretical results for the deuterated kinetic isotope effect (DKIE) of the reaction of OH with ethane (C2H6) and deuterated ethane (C2D6). The reactions were investigated behind reflected shock waves over 800–1350 K by monitoring OH radicals near 306.69 nm using laser absorption. In addition, high level CCSD(T)/cc-pV(T,Q)Z//MP2/cc-pVTZ quantum chemical and statistical rate theory calculations were performed which agreed very well with the experimental findings. The results reported herein provide the first experimental evidence that DKIE for alkanes asymptotes to a value of 1.4 at high temperatures.
dc.language.isoen
dc.publisherElsevier BV
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S0009261415008209
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Chemical Physics Letters. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Chemical Physics Letters, 30 October 2015. DOI: 10.1016/j.cplett.2015.10.057
dc.subjectEthane
dc.subjectdeuterated kinetic isotope effect
dc.subjectH-abstraction
dc.subjectCTST
dc.subjectshock tube
dc.titleAn Experimental and Theoretical Study on the Kinetic Isotope Effect of C2H6 and C2D6 Reaction with OH
dc.typeArticle
dc.contributor.departmentChemical Kinetics & Laser Sensors Laboratory
dc.contributor.departmentClean Combustion Research Center
dc.contributor.departmentMechanical Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalChemical Physics Letters
dc.eprint.versionPost-print
dc.contributor.institutionDepartment of Chemical Informatics, Faculty of Education, University of Szeged, Boldogasszony sgt. 6 H-6725 Szeged, Hungary
dc.contributor.institutionInstitute of Chemistry, Faculty of Materials Science and Engineering, University of Miskolc, Hungary
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personKhaled, Fathi
kaust.personGiri, Binod
kaust.personFarooq, Aamir
refterms.dateFOA2017-10-30T00:00:00Z
dc.date.published-online2015-11-04
dc.date.published-print2015-11


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