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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/15418

Title: Comparative Kinetic Monte Carlo study of the Sulfinyl and Dithiocarbamate Precursor Route toward Highly Regioregular MDMO-PPV
Authors: Van Steenberge, Paul H. M.
D'hooge, Dagmar R.
Vandenbergh, Joke
Reyniers, Marie-Francoise
Adriaensens, Peter J.
Vanderzande, Dirk J. M.
Marin, Guy B.
Issue Date: 2013
Publisher: WILEY-V C H VERLAG GMBH
Citation: MACROMOLECULAR THEORY AND SIMULATIONS, 22 (4), p. 246-255
Abstract: A comparative kinetic Monte Carlo (kMC) modeling study is presented for the synthesis of poly(2-methoxy-5-(3,7-dimethyloctyloxy)-1,4-phenylenevinylene) (MDMO-PPV) via the sulfinyl and dithiocarbamate (DTC) precursor route. The sulfinyl precursor route allows a much faster polymerization toward highly regioregular and high molar mass MDMO-PPV starting from non-equimolar amounts of the isomeric sulfinyl premonomers. In the DTC precursor route, the polymerization can be started from a single dithiocarbamate premonomer and a higher yield can be reached. In contrast, synthesis of highly regioregular MDMO-PPV via the sulfinyl precursor route requires separation of the isomeric premonomers after their synthesis and before polymerization.
Notes: Univ Ghent, Chem Technol Lab, B-9000 Ghent, Belgium. Hasselt Univ, Inst Mat Res IMO, Div Chem, B-3590 Diepenbeek, Belgium. IMEC, Div IMOMEC, B-3590 Diepenbeek, Belgium.
URI: http://hdl.handle.net/1942/15418
DOI: 10.1002/mats.201200088
ISI #: 000319329600006
ISSN: 1022-1344
Category: A1
Type: Journal Contribution
Validation: ecoom, 2014
Appears in Collections: Research publications

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