Quantitative Relationship between Rate Constants of the Gas-Phase Homolysis of C−X Bonds and Molecular Descriptors
- 6 June 2000
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 40 (4), 1062-1071
- https://doi.org/10.1021/ci0004457
Abstract
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.Keywords
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