A QSPR approach to free-radical copolymer reactivity ratios.

摘要

Accurate copolymer reactivity ratios are of significant basic and industrial importance. Unfortunately, the traditional methods of predicting reactivity ratios via the Q-e, and related, schemes fall woefully short of being quantitative. Application of quantitative structure-property relationship (QSPR) methods employing efficient semi-empirical quantum mechanical calculations at the AMI level. Results indicate that reactivity ratios of certain copolymer systems are extremely well modeled by the appropriate radical susceptibilities, radical superdelocalizabilities, and steric energies.