Quantum-chemical modeling of free-radical polymerization

Abstract

This article reviews recent progress in the application of quantum chemistry to radical polymerization processes, with a principle focus on establishing the current 'best-practicé methodology for obtaining chemically accurate calculations. The scope and limitations of computational chemistry for this field are also discussed, and some of its leading applications in the areas of ab initio kinetic modeling and computer-aided reagent design are highlighted. © 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.