Computational studies of RAFT polymerization-mechanistic insights and practical applications

Michelle L. Coote, Elizabeth H. Krenske, Ekaterina I. Izgorodina

Research output: Contribution to journalArticleResearchpeer-review

110 Citations (Scopus)

Abstract

Computational chemistry is a valuable complement to experiments in the study of polymerization processes. This article reviews the contribution of computational chemistry to understanding the kinetics and mechanism of reversible addition fragmentation chain transfer (RAFT) polymerization. Current computational techniques are appraised, showing that barriers and em:halpies can now be calculated with kcal accuracy. The utility of computational data is then demonstrated by showing how the calculated barriers and enthalpies enable appropriate kinetic models to be chosen for RAFT. Further insights are provided by a systematic analysis of structure-reactivity trends. The development of the first computer-designed RAFT agent illustrates the practical utility of these investigations.

Original languageEnglish
Pages (from-to)473-497
Number of pages25
JournalMacromolecular Rapid Communications
Volume27
Issue number7
DOIs
Publication statusPublished - 3 Apr 2006
Externally publishedYes

Keywords

  • Kinetics (polym.)
  • Quantum chemistry
  • Reversible addition fragmentation chain transfer (RAFT)

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