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|a (NLM)14634992
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|a eng
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|a Claes, Luc
|e verfasserin
|4 aut
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|a Theoretical study of the internal conversion of sulfoxide precursors of poly-isothianaphthene and related polymers
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|c 2004
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 05.04.2004
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|a Date Revised 24.11.2003
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 25: 40-50, 2004
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|a 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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|a Journal Article
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|a François, Jean-Pierre
|e verfasserin
|4 aut
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|a Deleuze, Michael S
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 25(2004), 1 vom: 15. Jan., Seite 40-50
|w (DE-627)NLM098138448
|x 0192-8651
|7 nnns
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|g volume:25
|g year:2004
|g number:1
|g day:15
|g month:01
|g pages:40-50
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|d 25
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