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

Fethi Khaled, Binod Raj Giri, Milán Szori, B. Viskolcz, Aamir Farooq

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2 Citations (Scopus)

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 asymptotes to a value of 1.4 at high temperatures.

Original languageEnglish
Pages (from-to)158-162
Number of pages5
JournalChemical Physics Letters
Volume641
DOIs
Publication statusPublished - Oct 30 2015

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Ethane
Isotopes
ethane
isotope effect
Kinetics
asymptotes
kinetics
Shock waves
shock waves
Lasers
Monitoring
lasers
Temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

An experimental and theoretical study on the kinetic isotope effect of C2H6 and C2D6 reaction with OH. / Khaled, Fethi; Giri, Binod Raj; Szori, Milán; Viskolcz, B.; Farooq, Aamir.

In: Chemical Physics Letters, Vol. 641, 30.10.2015, p. 158-162.

Research output: Contribution to journalArticle

Khaled, Fethi ; Giri, Binod Raj ; Szori, Milán ; Viskolcz, B. ; Farooq, Aamir. / An experimental and theoretical study on the kinetic isotope effect of C2H6 and C2D6 reaction with OH. In: Chemical Physics Letters. 2015 ; Vol. 641. pp. 158-162.
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