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Theoretical study of the internal conversion of sulfoxide precursors of poly-isothianaphthene and related polymers

✍ Scribed by Luc Claes; Jean-Pierre François; Michael S. Deleuze

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
273 KB
Volume
25
Category
Article
ISSN
0192-8651

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✦ Synopsis

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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