N‐doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence
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Título: | N‐doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence |
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Autor/es: | Graham, Christina | Moral, Mónica | Muccioli, Luca | Olivier, Yoann | Pérez-Jiménez, Ángel J. | Sancho-Garcia, Juan-Carlos |
Grupo/s de investigación o GITE: | Química Cuántica |
Centro, Departamento o Servicio: | Universidad de Alicante. Departamento de Química Física |
Palabras clave: | Density functional theory | Donor–acceptor cycloparaphenylenes | Optoelectronic properties | TD-DFT | Thermally activated delayed fluorescence |
Área/s de conocimiento: | Química Física |
Fecha de publicación: | 15-jun-2018 |
Editor: | Wiley Periodicals |
Cita bibliográfica: | International Journal of Quantum Chemistry. 2018, 118(12): e25562. doi:10.1002/qua.25562 |
Resumen: | We theoretically characterize a series of substituted cycloparaphenylene nanohoops to study the effect of incorporating an electron‐withdrawing group into their cyclic structure. We systematically vary the nature, position, and number of nitrogen‐containing acceptor groups in both neutral (pyridine) and charged forms (pyridinium and methylpyridinium) to provide insights into how this functionalization affects the structural, electronic, and optical properties of these systems. We focus also on the singlet‐triplet energy difference, with low values found, which might pave the way to further applications in the field of devices for light‐emitting applications providing a potential class of TADF‐based emitters. |
Patrocinador/es: | Ministerio de Economía y Competitividad; European Regional Development Fund, Grant/Award Number: CTQ2014-55073-P; E2TP-CYTEMA-SANTANDER; French National Grant, Grant/Award Number: ANR-10-LABX-0042-AMADEus; National Research Agency (IdEx Bordeaux programme),Grant/Award Number: ANR-10-IDEX-0003-02; Programme d’Excellence de la Région Wallonne, Grant/Award Number: OPTI2MAT project; European Union Horizon 2020 research and innovation program, Grant/Award Number: 646176 (EXTMOS project); Consortium des Équipements de Calcul Intensif (CÉCI); Fonds de la Recherche Scientifique de Belgique (F.R.S.-FNRS), Grant/Award Number: 2.5020.11 |
URI: | http://hdl.handle.net/10045/75209 |
ISSN: | 0020-7608 (Print) | 1097-461X (Online) |
DOI: | 10.1002/qua.25562 |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | © 2017 Wiley Periodicals, Inc. |
Revisión científica: | si |
Versión del editor: | https://doi.org/10.1002/qua.25562 |
Aparece en las colecciones: | INV - QC - Artículos de Revistas Investigaciones financiadas por la UE |
Archivos en este ítem:
Archivo | Descripción | Tamaño | Formato | |
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2018_Graham_etal_IntJQuantumChem_final.pdf | Versión final (acceso restringido) | 1,98 MB | Adobe PDF | Abrir Solicitar una copia |
2018_Graham_etal_IntJQuantumChem_preprint.pdf | Preprint (acceso abierto) | 7,24 MB | Adobe PDF | Abrir Vista previa |
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