QSPR Analysis of the Patterns Scheme Parameters for the Prediction of Monomer Reactivity Ratios
Bing Yi, Zhengde Tan, Xinliang Yu · Chinese Journal of Chemistry · 2011
Abstract Two quantitative structure‐property relationship (QSPR) models were developed to correlate radical chemical structure and the reactivity parametersuandv, respectively, of the revised patterns scheme for the prediction of monomers reactivity ratios. The radicals with structure C1H3–C2HR3· (formed from C1H2C2HR3and 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 parameteruand 0.947 for the parameterv; correlation coefficients for the test sets are 0.947 foruand 0.934 forv. The results suggest that calculating quantum chemical descriptors from radicals to develop models for parametersuandvis feasible.