Quantitative Relationship between Rate Constants of the Gas-Phase Homolysis of C−X Bonds and Molecular Descriptors
Rein Hiob, Mati M. Karelson · Journal of Chemical Information and Computer Sciences · 2000
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.