Publication 2015

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

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


F. Khaled, B. R. Giri, M. Szöri, B. Veskolcz, A. Farooq


Chemical Physics Letters, (2015)

F. Khaled, B. R. Giri, M. Szöri, B. Veskolcz, A. Farooq
C2H6, C2D6
2015
 
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.
DOI: 10.1016/j.cplett.2015.10.057