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Title: | Theoretical study of the internal conversion of sulfoxide precursors of poly-isothianaphthene and related polymers | Authors: | CLAES, Luc FRANCOIS, Jean-Pierre DELEUZE, Michael |
Issue Date: | 2004 | Publisher: | JOHN WILEY & SONS INC | Source: | JOURNAL OF COMPUTATIONAL CHEMISTRY, 25(1). p. 40-50 | Abstract: | 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) reactions of sulfoxide precursors of model oligomers of trans-and cis-poly-isothianaphtene (PITN), traps-poly-isothianaphtene vinylene (PITNV), and traps-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). (C) 2003 Wiley Periodicals, Inc. | Notes: | Limburgs Univ Ctr, Dept SBG, B-3590 Diepenbeek, Belgium.Deleuze, MS, Limburgs Univ Ctr, Dept SBG, Univ Campus, B-3590 Diepenbeek, Belgium. | Keywords: | internal elimination; sulfoxide precursors; energy barriers; entropy effects; conjugated polymers; density functional theory | Document URI: | http://hdl.handle.net/1942/2435 | Link to publication/dataset: | http://doi.wiley.com/10.1002/jcc.10366 | ISSN: | 0192-8651 | e-ISSN: | 1096-987X | ISI #: | 000187215800004 | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2004 |
Appears in Collections: | Research publications |
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