An Experimental and Theoretical Study on the Kinetic Isotope Effect of C2H6 and C2D6 Reaction with OH

Handle URI:
http://hdl.handle.net/10754/581794
Title:
An Experimental and Theoretical Study on the Kinetic Isotope Effect of C2H6 and C2D6 Reaction with OH
Authors:
Khaled, Fathi; Giri, Binod; Szőri, Milán; Viskolcz, Béla; Farooq, Aamir ( 0000-0001-5296-2197 )
Abstract:
We 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.
KAUST Department:
Clean Combustion Research Center; Physical Sciences and Engineering (PSE) Division
Citation:
An Experimental and Theoretical Study on the Kinetic Isotope Effect of C2H6 and C2D6 Reaction with OH 2015 Chemical Physics Letters
Publisher:
Elsevier BV
Journal:
Chemical Physics Letters
Issue Date:
30-Oct-2015
DOI:
10.1016/j.cplett.2015.10.057
Type:
Article
ISSN:
00092614
Additional Links:
http://linkinghub.elsevier.com/retrieve/pii/S0009261415008209
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorKhaled, Fathien
dc.contributor.authorGiri, Binoden
dc.contributor.authorSzőri, Milánen
dc.contributor.authorViskolcz, Bélaen
dc.contributor.authorFarooq, Aamiren
dc.date.accessioned2015-11-05T08:40:05Zen
dc.date.available2015-11-05T08:40:05Zen
dc.date.issued2015-10-30en
dc.identifier.citationAn Experimental and Theoretical Study on the Kinetic Isotope Effect of C2H6 and C2D6 Reaction with OH 2015 Chemical Physics Lettersen
dc.identifier.issn00092614en
dc.identifier.doi10.1016/j.cplett.2015.10.057en
dc.identifier.urihttp://hdl.handle.net/10754/581794en
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.en
dc.language.isoenen
dc.publisherElsevier BVen
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S0009261415008209en
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.2015.10.057en
dc.subjectEthaneen
dc.subjectdeuterated kinetic isotope effecten
dc.subjectH-abstractionen
dc.subjectCTSTen
dc.subjectshock tubeen
dc.titleAn Experimental and Theoretical Study on the Kinetic Isotope Effect of C2H6 and C2D6 Reaction with OHen
dc.typeArticleen
dc.contributor.departmentClean Combustion Research Centeren
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalChemical Physics Lettersen
dc.eprint.versionPost-printen
dc.contributor.institutionDepartment of Chemical Informatics, Faculty of Education, University of Szeged, Boldogasszony sgt. 6 H-6725 Szeged, Hungaryen
dc.contributor.institutionInstitute of Chemistry, Faculty of Materials Science and Engineering, University of Miskolc, Hungaryen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorKhaled, Fathien
kaust.authorGiri, Binoden
kaust.authorFarooq, Aamiren
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