TY - JOUR
T1 - An Experimental and Theoretical Study on the Kinetic Isotope Effect of C2H6 and C2D6 Reaction with OH
AU - KHALED, Fethi
AU - Giri, Binod
AU - Szőri, Milán
AU - Viskolcz, Béla
AU - Farooq, Aamir
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2015/11/4
Y1 - 2015/11/4
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/581794
UR - http://linkinghub.elsevier.com/retrieve/pii/S0009261415008209
UR - http://www.scopus.com/inward/record.url?scp=84947065510&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2015.10.057
DO - 10.1016/j.cplett.2015.10.057
M3 - Article
SN - 0009-2614
VL - 641
SP - 158
EP - 162
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -