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: |
Spectral signature
010304 chemical physics Pyrazine Chemistry Process Chemistry and Technology General Chemical Engineering Ab initio 010402 general chemistry 01 natural sciences Molecular physics Optical spectra 0104 chemical sciences chemistry.chemical_compound Computational chemistry 0103 physical sciences [CHIM]Chemical Sciences Density functional theory Absorption (electromagnetic radiation) Electronic properties |
| 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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