✦ LIBER ✦

Quantum-Chemical Modeling of Free-Radical Polymerization

✍ Scribed by Michelle L. Coote

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 371 KB
Volume: 18
Category: Article
ISSN: 1022-1344
DOI: 10.1002/mats.200900050

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✦ Synopsis

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‐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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