Artículo
Photoinduced Energy Transfer in Linear Guest-Host Chromophores: A Computational Study
Alfonso Hernandez, Laura
; Oldani, Andres Nicolas
; Athanasopoulos, Stavros; Lupton, J. M.; Tretiak, Sergei; Fernández Alberti, Sebastián
Fecha de publicación:
06/2021
Editorial:
American Chemical Society
Revista:
Journal of Physical Chemistry A
ISSN:
1089-5639
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Polymer-based guest-host systems represent a promising class of materials for efficient light-emitting diodes. The energy transfer from the polymer host to the guest is the key process in light generation. Therefore, microscopic descriptions of the different mechanisms involved in the energy transfer can contribute to enlighten the basis of the highly efficient light harvesting observed in this kind of materials. Herein, the nature of intramolecular energy transfer in a dye-end-capped conjugated polymer is explored by using atomistic nonadiabatic excited-state molecular dynamics. Linear perylene end-capped (PEC) polyindenofluorenes (PIF), consisting ofn(n= 2, 4, and 6) repeat units, i.e., PEC-PIFnoligomers, are considered as model systems. After photoexcitation at the oligomer absorption maximum, an initial exciton becomes self-trapped on one of the monomer units (donors). Thereafter, an efficient ultrafast through-space energy transfer from this unit to the perylene acceptor takes place. We observe that this energy transfer occurs equally well from any monomer unit on the chain. Effective specific vibronic couplings between each monomer and the acceptor are identified. These oligomer → end-cap energy transfer steps do not match with the rates predicted by Förster-type energy transfer. The through-space and through-bond mechanisms are two distinct channels of energy transfer. The former dominates the overall process, whereas the through-bond energy transfer between indenofluorene monomer units along the oligomer backbone only makes a minor contribution.
Palabras clave:
Acceptor donor
,
non adiabatic dynamic
,
internal conversion
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Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Articulos de SEDE CENTRAL
Citación
Alfonso Hernandez, Laura; Oldani, Andres Nicolas; Athanasopoulos, Stavros; Lupton, J. M.; Tretiak, Sergei; et al.; Photoinduced Energy Transfer in Linear Guest-Host Chromophores: A Computational Study; American Chemical Society; Journal of Physical Chemistry A; 125; 24; 6-2021; 5303-5313
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