QSPR models derived for the kinetic data of the gas-phase homolysis of the carbon-methyl bond.
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.
Hiob
Rein
R
Department of Chemistry, University of Tartu, Estonia. rein@chem.ut.ee
Karelson
Mati
M