Two quantitative structure-property relationship (QSPR) models were developed to correlate radical chemical structure and the reactivity parameters u and v, respectively, of the revised patterns scheme for the prediction of monomers reactivity ratios. The radicals with structure C 1 H 3 -C 2 HR 3 • (formed from C 1 H 2 =C 2 HR 3 and H•) were calculated using the UB3LYP density functional theory (DFT) methods with a 6-31G(d) basis set. The calculated quantum chemical descriptors were used to construct QSPR models for the reactivity parameters (u, v) by applying the genetic algorithm (GA) method, together with multiple linear regression (MLR) analysis. Correlation coefficients for the training sets are 0.941 for the parameter u and 0.947 for the parameter v; correlation coefficients for the test sets are 0.947 for u and 0.934 for v. The results suggest that calculating quantum chemical descriptors from radicals to develop models for parameters u and v is feasible.
Abstract:In comparison with the Q-e scheme, the Revised Patterns Scheme: the U, V Version (the U-V scheme) has greatly improved both its accessibility and its accuracy in interpreting and predicting the reactivity of a monomer in free-radical copolymerizations. Quantitative structure-activity relationship (QSAR) models were developed to predict the reactivity parameters u and v of the U-V scheme, by applying genetic algorithm (GA) and support vector machine (SVM) techniques. Quantum chemical descriptors used for QSAR models were calculated from transition state species with structures C
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