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Modeling the Synthesis of Butyl Methacrylate Macromonomer by Sequential ATRP‐CCTP
Author(s) -
Zhang Mingmin,
Hutchinson Robin A.
Publication year - 2019
Publication title -
macromolecular reaction engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 32
eISSN - 1862-8338
pISSN - 1862-832X
DOI - 10.1002/mren.201800062
Subject(s) - macromonomer , dispersity , polymer chemistry , methacrylate , atom transfer radical polymerization , polymerization , chemistry , molar mass , materials science , organic chemistry , polymer
Abstract The atom transfer radical polymerization of butyl methacrylate mediated by Cu(I)Br/ N , N , N ′, N ″, N ″‐pentamethyldiethylenetriamine in anisole at 70 °C with the subsequent addition of bis(difluoroboryldiphenylglyoximato)cobalt(II) after 2 h is modeled using Predici software, to gain additional insight to the system used experimentally to produce macromonomer chains with narrow dispersity. The mechanistic model, using kinetic coefficients from the literature and activation and deactivation rate coefficients estimated from this work, provides a good representation of experimental results. The simulations demonstrate that the time (conversion) at which cobalt chain transfer agent is added to the system is critical to control the number‐average molar mass of the final product and also confirm that chains of higher length in the final product are more likely to be nonfunctionalized, in agreement with experimental observations. The model predicts the production of a significant fraction of macromonomer oligomers with lengths of 1–3 units, also consistent with experiments.