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QSPR Analysis of the Patterns Scheme Parameters for the Prediction of Monomer Reactivity Ratios
Author(s) -
Yi Bing,
Tan Zhengde,
Yu Xinliang
Publication year - 2011
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201190058
Subject(s) - chemistry , quantitative structure–activity relationship , reactivity (psychology) , quantum chemical , radical , linear regression , computational chemistry , test set , monomer , density functional theory , molecule , stereochemistry , organic chemistry , statistics , mathematics , polymer , medicine , alternative medicine , pathology
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.