How Well Can Theory Predict Addition–Fragmentation Equilibrium Constants in RAFT Polymerization?

Ching Yeh Lin; Michelle L. Coote

doi:10.1071/CH09269

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How Well Can Theory Predict Addition–Fragmentation Equilibrium Constants in RAFT Polymerization?

Ching Yeh Lin ^A and Michelle L. Coote ^A ^B

+ Author Affiliations

- Author Affiliations

^A ARC Centre of Excellence for Free-Radical Chemistry and Biotechnology, Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia.

^B Corresponding author. Email: mcoote@rsc.anu.edu.au

Australian Journal of Chemistry 62(11) 1479-1483 https://doi.org/10.1071/CH09269
Submitted: 6 May 2009 Accepted: 11 June 2009 Published: 20 November 2009

Abstract

High level ab initio molecular orbital calculations are used to study the addition–fragmentation equilibrium constants of S-S’-bis(methyl-2-propionate)-trithiocarbonate mediated polymerization of methyl acrylate in toluene at –30°C. The results, which show strong solvent and chain length effects, are in good order of magnitude agreement with recent experimental results for a closely related system.

Acknowledgement

We gratefully acknowledge financial support from the Australian Research Council under their Centres of Excellence program, and generous allocations on the National Facility of the National Computational Infrastructure.

References

How Well Can Theory Predict Addition–Fragmentation Equilibrium Constants in RAFT Polymerization?

Abstract

Acknowledgement

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