title: Kinetics of the C-C bond beta scission reactions in alkyl radical reaction class.
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.
authors.affiliation: Chemistry Institute, University of Bialystok, Hurtowa 1 15-399 Bialystok, Poland. artrat@uwb.edu.pl
authors.forename: Artur
authors.initials: A
authors.lastname: Ratkiewicz
authors.forename: Thanh N
authors.initials: TN
authors.lastname: Truong