An experimental and theoretical study on the kinetic isotope effect of C2H6 and C2D6 reaction with OH

Fethi Khaled; Binod Raj Giri; Milan Szori; Bela Viskolcz; Aamir Farooq

doi:10.1016/j.cplett.2015.10.057

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An experimental and theoretical study on the kinetic isotope effect of C2H6 and C2D6 reaction with OH

Journal article

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An experimental and theoretical study on the kinetic isotope effect of C2H6 and C2D6 reaction with OH

Fethi Khaled, Binod Raj Giri, Milan Szori, Bela Viskolcz and Aamir Farooq

Chemical physics letters, Vol.641, pp.158-162

16/11/2015

DOI: https://doi.org/10.1016/j.cplett.2015.10.057

Abstract

Chemistry

Chemistry, Physical

Physical Sciences

Physics

Physics, Atomic, Molecular & Chemical

Science & Technology

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 800-1350K 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 asymptotes to a value of 1.4 at high temperatures. (C) 2015 Elsevier B.V. All rights reserved.

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Title: An experimental and theoretical study on the kinetic isotope effect of C2H6 and C2D6 reaction with OH
Creators - without role: Fethi Khaled - King Abdullah University of Science and Technology
Binod Raj Giri - King Abdullah University of Science and Technology
Milan Szori - University of Szeged
Bela Viskolcz - University of Miskolc
Aamir Farooq - King Abdullah University of Science and Technology
Publication Details: Chemical physics letters, Vol.641, pp.158-162
Publisher: Elsevier
Number of pages: 5
Grant note: King Abdullah University of Science and Technology (KAUST); King Abdullah University of Science & Technology State of Hungary BO/00113/15/7 / Janos Bolyai Research Scholarship of the Hungarian Academy of Sciences; Hungarian Academy of Sciences Saudi Aramco under the FUELCOM program TAMOP 4.2.4.A/2-11-1-2012-0001; A2-MZPD-12-0139 / European Union - European Social Fund; European Social Fund (ESF)
Identifiers: 9941083808331
Academic Unit: King Abdullah University of Science & Technology
Language: English
Resource Type: Journal article