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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 VANDERZANDE, Dirk Marin, Guy B. |
Issue Date: | 2013 | Publisher: | WILEY-V C H VERLAG GMBH | Source: | 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. | Keywords: | Polymer Science | Document URI: | http://hdl.handle.net/1942/15418 | ISSN: | 1022-1344 | e-ISSN: | 1521-3919 | DOI: | 10.1002/mats.201200088 | ISI #: | 000319329600006 | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2014 |
Appears in Collections: | Research publications |
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