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Computer‐Aided Optimization of Conditions for Fast and Controlled ICAR ATRP of n ‐Butyl Acrylate
Author(s) -
Toloza Porras Carolina,
D'hooge Dagmar R.,
Reyniers MarieFrançoise,
Marin Guy B.
Publication year - 2013
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201200074
Subject(s) - atom transfer radical polymerization , chemistry , polymer chemistry , polymerization , acrylate , copolymer , reactivity (psychology) , polymer , organic chemistry , medicine , alternative medicine , pathology
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. CuBr 2 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.