Theoretical study on the electronic structures and phosphorescent properties of a series of iridium(III) complexes with N^C^N-coordinating terdentate ligands

Deming Han, Xiaohong Shang, Lihui Zhao, Xiuping Sun, Gang Zhang, Wei Ji

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3 Scopus citations

Abstract

The geometry structures, electronic structures, absorption, and phosphorescent properties of a series of iridium(III) complexes with the structure Ir(N^C^N)(N^C)Cl, (N^C^N represents a terdentate coordination with different substituent groups C2H5 (1), NH2 (2), CH3 (3), H (4), CN (5), NO2 (6), and CF3 (7), N^C is 2-phenylpyridine) have been investigated using the density functional theory and time-dependent density functional theory. Calculations of ionisation potential and electron affinity were used to evaluate the injection abilities of holes and electrons into these complexes. The lowest energy absorption wavelength calculated is in good agreement with the experimental value. The lowest energy emissions of complexes 1-7 are localised at 552, 559, 549, 517, 627, 788, and 574 nm, respectively, at CAM-B3LYP level. For complexes 1 and 3, the calculated results showed a lower ΔES1-T1 and larger 3MLCT contributions and higher μs1 values, which could result in the larger kr value than those of other complexes. It is anticipated that the theoretical studies can provide useful information for designing and synthesising the candidated phosphorescent material for use in the organic light-emitting diodes.

Original languageEnglish (US)
Pages (from-to)1824-1830
Number of pages7
JournalMolecular Physics
Volume112
Issue number13
DOIs
StatePublished - Jul 3 2014

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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