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Computational Studies of RAFT Polymerization–Mechanistic Insights and Practical Applications
Author(s) -
Coote Michelle L.,
Krenske Elizabeth H.,
Izgorodina Ekaterina I.
Publication year - 2006
Publication title -
macromolecular rapid communications
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.348
H-Index - 154
eISSN - 1521-3927
pISSN - 1022-1336
DOI - 10.1002/marc.200500832
Subject(s) - raft , chain transfer , reversible addition−fragmentation chain transfer polymerization , polymerization , computer science , chemistry , kinetics , computational chemistry , biochemical engineering , radical polymerization , polymer , organic chemistry , physics , engineering , quantum mechanics
Summary: 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 enthalpies 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.