QSPR models derived for the kinetic data of the gas-phase homolysis of the carbon–methyl bond

Abstract

A quantitative structure–property relationship study was carried out on the kinetic parameters of the gas-phase homolysis for 58 different CCH₃ bonds using the codessa program. Six-parameter models were developed for the prediction of the log k (1047 K) and the parameters of the Arrhenius equation, log A and E. These correlations were obtained by employing the theoretical molecular descriptors, derived from only the information encoded in the chemical structure of compounds.