Collect. Czech. Chem. Commun. 2009, 74, 1279-1294
Published online 2009-09-03 16:14:25

Prediction of monomer reactivity ratios in radical copolymerization of vinyl monomers

Xinliang Yua,*, Wenhao Yub, Bing Yia and Xueye Wangc

a Department of Chemistry and Chemical Engineering, Hunan Institute of Engineering, Xiangtan, Hunan 411104, China
b School of Resources and Environmental Science, Wuhan University, Wuhan, Hubei 430079, China
c College of Chemistry, Xiangtan University, Xiangtan, Hunan 411105, China


Quantitative structure-property relationship (QSPR) models are developed to predict monomer reactivity ratios (log r12) in radical copolymerization with monomers M1 (styrene, methyl methacrylate and acrylonitrile) and M2 (vinyl monomers). The quantum chemical descriptors are calculated by the density functional theory (DFT) at B3LYP level of theory with 6-31G(d) basis set. Stepwise multiple linear regression analysis and artificial neural network (ANN) were used to generate Model S (monomer 1: styrene), Model MM (monomer 1: methyl methacrylate) and Model A (monomer 1: acrylonitrile). Simulation results show that the predicted log r12 values are in good agreement with the experimental data, with the test sets possessing correlation coefficients of 0.972 for Model S, 0.933 for Model MM and 0.946 for Model A.

Keywords: Artificial neural network; Density functional theory; Radical copolymerization; Monomer reactivity ratios; QSPR; Quantum chemical.

References: 22 live references.