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

作     者：Yi, Bing Tan, Zhengde Yu, Xinliang 

作者机构：College of Chemistry and Chemical Engineering Hunan Institute of Engineering Xiangtan Hunan 411104 China Key Laboratory of Environmentally Friendly Chemistry andApplications of Ministry of Education College of Chemistry Xiangtan University Xiangtan Hunan 411105 China 

出 版 物：《Chinese Journal of Chemistry》 (中国化学（英文版）)

年 卷 期：2011年第29卷第1期

页      面：41-47页

核心收录：

学科分类：0832[工学-食品科学与工程（可授工学、农学学位）] 081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 083202[工学-粮食、油脂及植物蛋白工程] 0703[理学-化学] 

基　　金：Project supported by the Open Project Program of Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education  China (No. 10HJYH06) and the National Natural Science Foundation of China (No. 20972045) 

主　　题：density functional calculations genetic algorithm multiple linear regression quantum chemistry,radicals structure-property relations 

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.