Special Article Series - Feature Article
Quantum-Chemical Modeling of Free-Radical Polymerization
Michelle L. Coote,
Corresponding Author
Michelle L. Coote
ARC Centre of Excellence for Free-Radical Chemistry and Biotechnology, Research School of Chemistry, Australian National University, Canberra ACT 0200, Australia
ARC Centre of Excellence for Free-Radical Chemistry and Biotechnology, Research School of Chemistry, Australian National University, Canberra ACT 0200, AustraliaSearch for more papers by this authorMichelle L. Coote,
Corresponding Author
Michelle L. Coote
ARC Centre of Excellence for Free-Radical Chemistry and Biotechnology, Research School of Chemistry, Australian National University, Canberra ACT 0200, Australia
ARC Centre of Excellence for Free-Radical Chemistry and Biotechnology, Research School of Chemistry, Australian National University, Canberra ACT 0200, AustraliaSearch for more papers by this authorAbstract
This article reviews recent progress in the application of quantum chemistry to radical polymerization processes, with a principle focus on establishing the current ‘best-practice’ 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.
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