Kinetics of the C-C bond beta scission reactions in alkyl radical reaction class |
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Authors: | Ratkiewicz Artur Truong Thanh N |
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Institution: | Chemistry Institute, University of Bialystok, Hurtowa 1 15-399 Bialystok, Poland. artrat@uwb.edu.pl |
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Abstract: | Kinetics of the β-scission in alkyl radical reaction class was studied using the reaction class transition state theory (RC-TST) combined with the linear energy relationship (LER) and the barrier height grouping (BHG) approach. All necessary parameters were derived from first-principle density functional calculations for a representative set of 21 reactions. Different error analyses and comparisons with available literature data were made. Direct comparison with available experimental data indicates that the RC-TST/LER, where only reaction energy is needed, can predict rate constants for any reaction in this reaction class with excellent accuracy. Specifically for this reaction class, the RC-TST/LER method has less than 60% systematic errors on average in the predicted rate constants when compared to explicit rate calculations. |
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