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Theoretical study of the internal conversion of sulfoxide precursors of poly‐isothianaphthene and related polymers
Author(s) -
Claes Luc,
François JeanPierre,
Deleuze Michael S.
Publication year - 2003
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10366
Subject(s) - sulfoxide , polymer , conjugated system , dimethyl sulfoxide , chemistry , kinetics , polymer chemistry , ethylene , density functional theory , fabrication , materials science , catalysis , organic chemistry , computational chemistry , physics , medicine , alternative medicine , pathology , quantum mechanics
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). © 2003 Wiley Periodicals, Inc. J Comput Chem 25: 40–50, 2004