中文摘要：

分别地，二个量的结构性质关系(QSPR ) 模型为单体反应比率的预言修订模式计划被开发到相互关联激进分子化学药品结构和反应参数 u 和 v。有结构 C1H3C2HR3 的激进分子

英文摘要：

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 C1H3--C2HR3· （formed from C1H2=C2HR3 and Ho） were calculated using the UB3LYP density functional theory （DFF） 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 coeffi- cients 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.