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Full Paper
Computer-Aided Optimization of Conditions for Fast and Controlled ICAR ATRP of n-Butyl Acrylate
Article first published online: 10 JAN 2013
DOI: 10.1002/mats.201200074
Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Toloza Porras, C., D'hooge, D. R., Reyniers, M.-F. and Marin, G. B. (2013), Computer-Aided Optimization of Conditions for Fast and Controlled ICAR ATRP of n-Butyl Acrylate. Macromol. Theory Simul., 22: 136–149. doi: 10.1002/mats.201200074
Publication History
- Issue published online: 19 FEB 2013
- Article first published online: 10 JAN 2013
- Manuscript Received: 12 OCT 2012
Funded by
- Flemish Government, the Interuniversity Attraction Poles Programme – Belgian State – Belgian Science Policy
- Scientific Research Flanders (FWO)
Keywords:
- branching;
- control;
- diffusion;
- ICAR ATRP;
- kinetics
Abstract
The potential of initiators for continuous activator regeneration atom transfer radical polymerization (ICAR ATRP) for the synthesis of well-defined poly(n-butyl acrylate) is analyzed by means of simulations. The kinetic model accounts for reactivity differences between secondary and tertiary macrospecies and considers the possible influence of diffusional limitations. CuBr2 is used as transition metal salt and the commercially available N,N,N′,N″,N″-pentamethyldiethylenetriamine as ligand. For targeted chain lengths (TCLs) up to 1000, the ICAR ATRP can be performed relatively quickly, and with ppm levels of ATRP catalyst. For moderate TCLs, slightly higher ppm levels are required if excellent control over chain length is also desired. In all cases, limited loss of end-group functionality (EGF) results.