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  • Title: Ab initio study on the kinetics of hydrogen abstraction for the H+alkene-->H2+alkenyl reaction class.
    Author: Huynh LK, Panasewicz S, Ratkiewicz A, Truong TN.
    Journal: J Phys Chem A; 2007 Mar 22; 111(11):2156-65. PubMed ID: 17388295.
    Abstract:
    Kinetics of the hydrogen abstraction reaction class of the H+alkene has been studied using the reaction class transition state theory (RC-TST) combined with the linear energy relationship (LER) and the barrier height grouping (BHG) approach. The rate constants for the reference reaction, H+C2H4, were obtained by the canonical variational transition state theory (CVT) with the small curvature tunneling (SCT) correction in the temperature range of 300-3000 K. Combined with these data, both the RC-TST/LER, where only reaction energy is needed, and RC-TST/BHG, where no other information is needed, are found to be promising methods for predicting rate constants for a large number of reactions in this reaction class. Our analysis indicates that less than 50% systematic errors on the average exist in the predicted rate constants using the RC-TST/LER or RC-TST/BHG method while in comparison to explicit rate calculations the differences are less than 100% or a factor of 2 on the average.
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