Theoretical study of the internal conversion of sulfoxide precursors of poly-isothianaphthene and related polymers
Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 25: 40-50, 2004
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 25(2004), 1 vom: 15. Jan., Seite 40-50 |
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| Weitere Verfasser: | , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2004
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 25: 40-50, 2004 In the present contribution, we theoretically investigate the suitability of the sulfoxide route for the synthesis of conjugated polymers of relevance for the fabrication of low-band gap materials with improved characteristics. The study focuses specifically on the internal elimination (E(i)) reactions of sulfoxide precursors of model oligomers of trans- and cis-poly-isothianaphtene (PITN), trans-poly-isothianaphtene vinylene (PITNV), and trans-poly-(ethylene dioxythiophene vinylene) (PEDOTV). These reactions have been characterized in detail by means of Density Functional Theory, along with the MPW1K functional (Modified Perdew-Wang 1-parameter model for kinetics) |
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| Beschreibung: | Date Completed 05.04.2004 Date Revised 24.11.2003 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 0192-8651 |