QSPR Analysis of the Patterns Scheme Parameters for the Prediction of Monomer Reactivity Ratios

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.