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

Research output: Contribution to journalArticle

2 Citations (Scopus)

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 C 2 H 5 (1), NH 2 (2), CH 3 (3), H (4), CN (5), NO 2 (6), and CF 3 (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 ΔE S1-T1 and larger 3 MLCT contributions and higher μ s1 values, which could result in the larger k r 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

Fingerprint

Iridium
iridium
Electronic structure
Density functional theory
Theoretical Models
Electrons
density functional theory
electronic structure
Ligands
computer aided manufacturing
Electron affinity
ligands
Ionization potential
energy absorption
Energy absorption
Organic light emitting diodes (OLED)
Computer aided manufacturing
electron affinity
ionization potentials
affinity

All Science Journal Classification (ASJC) codes

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

Cite this

Han, Deming ; Shang, Xiaohong ; Zhao, Lihui ; Sun, Xiuping ; Zhang, Gang ; Ji, Wei. / Theoretical study on the electronic structures and phosphorescent properties of a series of iridium(III) complexes with N^C^N-coordinating terdentate ligands. In: Molecular Physics. 2014 ; Vol. 112, No. 13. pp. 1824-1830.
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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 C 2 H 5 (1), NH 2 (2), CH 3 (3), H (4), CN (5), NO 2 (6), and CF 3 (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 ΔE S1-T1 and larger 3 MLCT contributions and higher μ s1 values, which could result in the larger k r 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.",
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Theoretical study on the electronic structures and phosphorescent properties of a series of iridium(III) complexes with N^C^N-coordinating terdentate ligands. / Han, Deming; Shang, Xiaohong; Zhao, Lihui; Sun, Xiuping; Zhang, Gang; Ji, Wei.

In: Molecular Physics, Vol. 112, No. 13, 03.07.2014, p. 1824-1830.

Research output: Contribution to journalArticle

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AU - Zhang, Gang

AU - Ji, Wei

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AB - 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 C 2 H 5 (1), NH 2 (2), CH 3 (3), H (4), CN (5), NO 2 (6), and CF 3 (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 ΔE S1-T1 and larger 3 MLCT contributions and higher μ s1 values, which could result in the larger k r 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.

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