Enhanced Luminescent Iridium(III) Complexes Bearing Aryltriazole Cyclometallated Ligands

Sebastien Ladouceur, Daniel Fortin, Eli Zysman-Colman*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

160 Citations (Scopus)

Abstract

Herein we report the synthesis of 4-aryl-1-benzyl-1H-1,2, 3-triazoles (ad), made via "Click chemistry" and their incorporation as cyclometallating ligands into new heteroleptic iridium(III) complexes containing diimine ((NN)-N-Lambda) ancillary ligands 2,2'-bipyridine (bpy) and 4,4'-di-tert-butyl-2,2'-bipyridine (dtBubpy). Depending on decoration, these complexes emit from the yellow to sky blue in acetonitrile (ACN) solution at room temperature (RT). Their emission energies are slightly blue-shifted and their photoluminescent quantum efficiencies are markedly higher (between 25 and 80%) than analogous ((CN)-N-Lambda)(2)Ir((NN)-N-Lambda)(+) type complexes, where (CN)-N-Lambda is a decorated 2-phenylpyridinato ligand. This increased brilliance is in part due to the presence of the benzyl groups, which act to sterically shield the iridium metal center. X-ray crystallographic analyses of two of the atl complexes corroborate this assertion. Their electrochemistry is reversible, thus making these complexes amenable for inclusion in light-emitting electrochemical cells (LEECs). A parallel computational investigation supports the experimental findings and demonstrates that for all complexes included in this study, the highest occupied molecular orbital (HOMO) is located on both the aryl fragment of the ad ligands and the iridium metal while the lowest unoccupied molecular orbital (LUMO) is located essentially exclusively on the ancillary ligand.

Original languageEnglish
Pages (from-to)11514-11526
Number of pages13
JournalInorganic Chemistry
Volume50
Issue number22
DOIs
Publication statusPublished - 21 Nov 2011

Keywords

  • EMITTING ELECTROCHEMICAL-CELLS
  • MOLECULAR-ORBITAL METHODS
  • EXTENDED BASIS-SETS
  • VALENCE BASIS-SETS
  • COMPACT EFFECTIVE POTENTIALS
  • DENSITY-FUNCTIONAL THEORY
  • ORTHO-METALATED COMPLEXES
  • EXPONENT BASIS-SETS
  • ELECTROLUMINESCENT DEVICES
  • ORGANOMETALLIC COMPOUNDS

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