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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 (Ei) 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). © 2003 Wiley Periodicals, Inc. J Comput Chem 25: 40–50, 2004