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    An Experimental and Theoretical Study on the Kinetic Isotope Effect of C2H6 and C2D6 Reaction with OH

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    Type
    Article
    Authors
    Khaled, Fathi
    Giri, Binod
    Szőri, Milán cc
    Viskolcz, Béla
    Farooq, Aamir cc
    KAUST Department
    Clean Combustion Research Center
    Physical Sciences and Engineering (PSE) Division
    Date
    2015-10-30
    Permanent link to this record
    http://hdl.handle.net/10754/581794
    
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    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 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 Letters
    Publisher
    Elsevier BV
    Journal
    Chemical Physics Letters
    ISSN
    00092614
    DOI
    10.1016/j.cplett.2015.10.057
    Additional Links
    http://linkinghub.elsevier.com/retrieve/pii/S0009261415008209
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.cplett.2015.10.057
    Scopus Count
    Collections
    Articles; Physical Sciences and Engineering (PSE) Division; Clean Combustion Research Center

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