A QM Approach to the Calculation of Reactivity Ratios in Free-Radical Copolymerization

作者：Dossi Marco; Moscatelli Davide^*

来源：Macromolecular Reaction Engineering, 2012, 6(2-3): 74-84.

DOI：10.1002/mren.201100065

• acrylates
• copolymerization
• quantum chemistry
• reactivity ratios
• styrene

All previously published results in the field of predicting copolymer reactivity and composition are collected, along with new, recently determined parameters. The copolymerizations of a variety of monomers, including styrene, acrylates, methacrylates and vinyl acetate, are investigated. In particular, the monomer and radical reactivity ratios for ST/HEMA, ST/GMA, ST/BMA, ST/HEA, MMA/VAc, ST/MMA, and ST/EA are calculated. Good agreement between the computational and experimental results is obtained for comparisons of the determined parameters with the experimental data available in the literature. In addition, some of the computed reactivity ratios are determined in this work for the first time, and they can be used as an initial guess for future experiments.

• 出版日期2012-3