DI-UMONS : Dépôt institutionnel de l’université de Mons

Recherche transversale
(titres de publication, de périodique et noms de colloque inclus)
2007-07-04 - Article/Dans un journal avec peer-review - Anglais - 12 page(s)

Avilov I.V., Minoofar P., Cornil Jérôme , De Cola L., "Influence of Substituents on the Energy and Nature of the Lowest Excited States of Heteroleptic Phosphorescent Ir(III) Complexes: A Joint Theoretical and Experimental Study" in Journal of the American Chemical Society, 129, 26, 8247-8258

  • Edition : American Chemical Society, Washington (DC)
  • Codes CREF : Chimie organométallique (DI1318), Chimie quantique (DI1321), Spectroscopie [électromagnétisme, optique, acoustique] (DI1255)
  • Unités de recherche UMONS : Chimie des matériaux nouveaux (S817)
  • Instituts UMONS : Institut de Recherche en Science et Ingénierie des Matériaux (Matériaux)
Texte intégral :

Abstract(s) :

(Anglais) A series of Ir(III)-based heteroleptic complexes with phenylpyridine (ppy) and 2-(5-phenyl-4H-[1,2,4]triazol-3-yl)-pyridine (ptpy) derivatives as coordinating ligands has been characterized by a number of experimental and theoretical techniques. Density functional theory (DFT) calculations were able to reproduce and rationalize the experimental redox and excited-states properties of the Ir complexes under study. The introduction of fluorine and trifluoromethyl substituents is found not only to modulate the emission energy but also often to change the ordering of the lowest excited triplet states and hence their localization. The lowest triplet states are best characterized as local excitations of one of the chromophoric ligands (ppy or ptpy). The admixture of metal-to-ligand charge-transfer (MLCT) and ligand-to-ligand charge-transfer (LLCT) character is small and strongly depends on the nature of the excited state; their role is, however, primordial in defining the radiative decay rate of the complexes. The extent of charge-transfer contributions depends on the energy gaps between the relevant molecular orbitals, which can be modified by the substitution pattern.

Notes :
  • (Anglais) Publié en ligne le 12 juin 2007
Identifiants :
  • DOI : 10.1021/ja0711011