Quantitative relationship between rate constants of the gas-phase homolysis of C-X bonds and molecular descriptors
A quantitative structure-property relationship (QSPR) study on the kinetic parameters of the gas-phase homolysis for 287 different C-X bonds was carried out using the CODESSA program. Successful five-, four-, and three-parameter models were developed for the prediction of the log k (891 K) values. These respective multiple linear correlations were obtained by automatic selection of appropriate molecular descriptors for reagents and products, using only the information encoded in the chemical structure.
Hiob
R
Department of Chemistry, University of Tartu, Estonia.
Karelson
M