Quantum-Chemical Modeling of Free-Radical Polymerization

被引：55
作者：
Coote, Michelle L. [1 ]
机构：
[1] Australian Natl Univ, ARC Ctr Excellence Free Rad Chem & Biotechnol, Res Sch Chem, Canberra, ACT 0200, Australia
来源：
MACROMOLECULAR THEORY AND SIMULATIONS | 2009年 / 18卷 / 7-8期
基金：
澳大利亚研究理事会;
关键词：
controlled radical polymerization; density functional theory; free-radical polymerization; kinetic modeling; reaction mechanisms; ring-opening polymerization; quantum chemistry; DENSITY-FUNCTIONAL THEORY; PROPAGATION RATE COEFFICIENTS; RELIABLE THEORETICAL PROCEDURES; TERMINATION RATE COEFFICIENTS; CHAIN TRANSFER POLYMERIZATION; RING-OPENING POLYMERIZATION; BOND-DISSOCIATION ENERGIES; CARBON-CENTERED RADICALS; SOLVATION FREE-ENERGIES; COMPUTER-AIDED-DESIGN;
D O I：
10.1002/mats.200900050
中图分类号：
O63 [高分子化学（高聚物）];
学科分类号：
070305 ; 080501 ; 081704 ;
摘要：
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.
引用
收藏
页码：388 / 400
页数：13
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