Spectral signatures of thieno[3,4-b]pyrazines: Theoretical interpretations and design of improved structures

Autor: José P. Cerón-Carrasco, Aymeric Siard, Denis Jacquemin
Přispěvatelé: Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation (CEISAM), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)
Rok vydání: 2013
Předmět:
Zdroj: Dyes and Pigments
Dyes and Pigments, 2013, 99 (3), pp.972-978. ⟨10.1016/j.dyepig.2013.08.006⟩
ISSN: 0143-7208
DOI: 10.1016/j.dyepig.2013.08.006
Popis: The structural and electronic properties of thieno[3,4-b]pyrazine derivatives have been investigated with a Time-Dependent Density Functional Theory approach accounting for both solvent and long-range Coulombic effects. Using the selected protocol we could accurately reproduce the experimental geometrical parameters as well as the measured optical signatures, the latter including both local and charge-transfer transitions. New structures presenting optimized properties are designed and it is shown that compact structures based on the thieno[3,4-b]pyrazine core might present easily tunable transition energies, opening the door to new very low band-gap oligomers and systems with strong charge-transfer features. We also demonstrate that the absorption energies and charge-transfer strengths can be optimized independently for thieno[3,4-b]pyrazines. (C) 2013 Elsevier Ltd. All rights reserved.
Databáze: OpenAIRE
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