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Quantum‐Chemical Modeling of Free‐Radical Polymerization
Author(s) -
Coote Michelle L.
Publication year - 2009
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.200900050
Subject(s) - scope (computer science) , polymerization , ab initio , quantum chemical , quantum chemistry , radical polymerization , computer science , computational chemistry , reagent , field (mathematics) , chemistry , focus (optics) , nanotechnology , materials science , organic chemistry , reaction mechanism , polymer , catalysis , physics , mathematics , molecule , pure mathematics , programming language , optics
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.