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

KHALED, Fethi; Giri, Binod; Szőri, Milán; Viskolcz, Béla; Farooq, Aamir

dc.contributor.author	KHALED, Fethi
dc.contributor.author	Giri, Binod
dc.contributor.author	Szőri, Milán
dc.contributor.author	Viskolcz, Béla
dc.contributor.author	Farooq, Aamir
dc.date.accessioned	2015-11-05T08:40:05Z
dc.date.available	2015-11-05T08:40:05Z
dc.date.issued	2015-11-04
dc.identifier.citation	An Experimental and Theoretical Study on the Kinetic Isotope Effect of C2H6 and C2D6 Reaction with OH 2015 Chemical Physics Letters
dc.identifier.issn	00092614
dc.identifier.doi	10.1016/j.cplett.2015.10.057
dc.identifier.uri	http://hdl.handle.net/10754/581794
dc.description.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.
dc.language.iso	en
dc.publisher	Elsevier BV
dc.relation.url	http://linkinghub.elsevier.com/retrieve/pii/S0009261415008209
dc.rights	NOTICE: 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.subject	Ethane
dc.subject	deuterated kinetic isotope effect
dc.subject	H-abstraction
dc.subject	CTST
dc.subject	shock tube
dc.title	An Experimental and Theoretical Study on the Kinetic Isotope Effect of C2H6 and C2D6 Reaction with OH
dc.type	Article
dc.contributor.department	Chemical Kinetics & Laser Sensors Laboratory
dc.contributor.department	Clean Combustion Research Center
dc.contributor.department	Mechanical Engineering Program
dc.contributor.department	Physical Science and Engineering (PSE) Division
dc.identifier.journal	Chemical Physics Letters
dc.eprint.version	Post-print
dc.contributor.institution	Department of Chemical Informatics, Faculty of Education, University of Szeged, Boldogasszony sgt. 6 H-6725 Szeged, Hungary
dc.contributor.institution	Institute of Chemistry, Faculty of Materials Science and Engineering, University of Miskolc, Hungary
dc.contributor.affiliation	King Abdullah University of Science and Technology (KAUST)
kaust.person	Khaled, Fathi
kaust.person	Giri, Binod
kaust.person	Farooq, Aamir
refterms.dateFOA	2017-10-30T00:00:00Z
dc.date.published-online	2015-11-04
dc.date.published-print	2015-11