Theoretical study of the internal conversion of sulfoxide precursors of poly-isothianaphthene and related polymers.
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).
Claes
Luc
L
Limburgs Universitair Centrum, Departement SBG, Universitaire Campus, B-3590 Diepenbeek, Belgium.
François
Jean-Pierre
JP
Deleuze
Michael S
MS