Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/2435
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: 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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