Theoretical calculations for highly selective Direct Heteroarylation Polymerization: new nitrile-substituted Dithienyl-Diketopyrrolopyrrole-based polymers
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- Direct Heteroarylation Polymerization (DHAP) is becoming a valuable alternative to classical polymerization methods being used to synthesize π-conjugated polymers for organic electronics applications. In previous work, we showed that theoretical calculations on activation energy (Ea) of the C–H bonds were helpful to rationalize and predict the selectivity of the DHAP. For readers’ convenience, we have gathered in this work all our previous theoretical calculations on Ea and performed new ones. Those theoretical calculations cover now most ofDirect Heteroarylation Polymerization (DHAP) is becoming a valuable alternative to classical polymerization methods being used to synthesize π-conjugated polymers for organic electronics applications. In previous work, we showed that theoretical calculations on activation energy (Ea) of the C–H bonds were helpful to rationalize and predict the selectivity of the DHAP. For readers’ convenience, we have gathered in this work all our previous theoretical calculations on Ea and performed new ones. Those theoretical calculations cover now most of the widely utilized electron-rich and electron-poor moieties studied in organic electronics like dithienyl-diketopyrrolopyrrole (DT-DPP) derivatives. Theoretical calculations reported herein show strong modulation of the Ea of C–H bond on DT-DPP when a bromine atom or strong electron withdrawing groups (such as fluorine or nitrile) are added to the thienyl moiety. Based on those theoretical calculations, new cyanated dithienyl-diketopyrrolopyrrole (CNDT-DPP) monomers and copolymers were prepared by DHAP and their electro-optical properties were compared with their non-fluorinated and fluorinated analogues.…
Autor(en): | Thomas Bura, Serge Beaupré, Marc-André Légaré, Olzhas A. Ibraikulov, Nicolas Leclerc, Mario Leclerc |
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URN: | urn:nbn:de:bvb:20-opus-197648 |
Dokumentart: | Artikel / Aufsatz in einer Zeitschrift |
Institute der Universität: | Fakultät für Chemie und Pharmazie / Institut für Anorganische Chemie |
Sprache der Veröffentlichung: | Englisch |
Titel des übergeordneten Werkes / der Zeitschrift (Englisch): | Molecules |
ISSN: | 1420-3049 |
Erscheinungsjahr: | 2018 |
Band / Jahrgang: | 23 |
Heft / Ausgabe: | 9 |
Seitenangabe: | 2324 |
Originalveröffentlichung / Quelle: | Molecules 2018, 23(9), 2324; https://doi.org/10.3390/molecules23092324 |
DOI: | https://doi.org/10.3390/molecules23092324 |
Allgemeine fachliche Zuordnung (DDC-Klassifikation): | 5 Naturwissenschaften und Mathematik / 54 Chemie / 546 Anorganische Chemie |
Freie Schlagwort(e): | DHAP; conjugated polymers; organic electronics; selectivity; theoretical calculations |
Datum der Freischaltung: | 06.05.2020 |
Datum der Erstveröffentlichung: | 12.09.2018 |
Lizenz (Deutsch): | CC BY: Creative-Commons-Lizenz: Namensnennung 4.0 International |