An Experimental and Theoretical Study on the Kinetic Isotope Effect of C2H6 and C2D6 Reaction with OH
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2015-10-30Permanent link to this record
http://hdl.handle.net/10754/581794
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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.Citation
An Experimental and Theoretical Study on the Kinetic Isotope Effect of C2H6 and C2D6 Reaction with OH 2015 Chemical Physics LettersPublisher
Elsevier BVJournal
Chemical Physics LettersISSN
00092614Additional Links
http://linkinghub.elsevier.com/retrieve/pii/S0009261415008209ae974a485f413a2113503eed53cd6c53
10.1016/j.cplett.2015.10.057