Theoretical investigation on the electronic structures and phosphorescent properties of seven iridium(III) complexes with the different substituted 2-phenylpyridinato ancillary ligand

Deming Han, Chengyu Li, Lihui Zhao, Xiuping Sun, Gang Zhang

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The geometry structures, electronic structures, absorption, and phosphorescent properties of seven iridium(III) complexes have been investigated by using the DFT/TDDF methods. Calculations of ionization potential and electron affinity were used to evaluate the injection abilities of holes and electrons into these complexes. The lowest energy emissions of these complexes are localized at 662, 583, 502, 518, 527, 536, and 538 nm, respectively, for complexes 1-7, simulated in CH 2 Cl 2 medium at M052X level. The calculated results indicate that the complex 5 possibly possesses the largest k r value among the seven complexes.

Original languageEnglish (US)
Pages (from-to)260-265
Number of pages6
JournalChemical Physics Letters
Volume595-596
DOIs
StatePublished - Mar 18 2014

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Iridium
Electron affinity
Ionization potential
iridium
electron affinity
Discrete Fourier transforms
ionization potentials
Electronic structure
affinity
methylidyne
injection
electronic structure
Ligands
ligands
Geometry
Electrons
geometry
electrons
energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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title = "Theoretical investigation on the electronic structures and phosphorescent properties of seven iridium(III) complexes with the different substituted 2-phenylpyridinato ancillary ligand",
abstract = "The geometry structures, electronic structures, absorption, and phosphorescent properties of seven iridium(III) complexes have been investigated by using the DFT/TDDF methods. Calculations of ionization potential and electron affinity were used to evaluate the injection abilities of holes and electrons into these complexes. The lowest energy emissions of these complexes are localized at 662, 583, 502, 518, 527, 536, and 538 nm, respectively, for complexes 1-7, simulated in CH 2 Cl 2 medium at M052X level. The calculated results indicate that the complex 5 possibly possesses the largest k r value among the seven complexes.",
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Theoretical investigation on the electronic structures and phosphorescent properties of seven iridium(III) complexes with the different substituted 2-phenylpyridinato ancillary ligand. / Han, Deming; Li, Chengyu; Zhao, Lihui; Sun, Xiuping; Zhang, Gang.

In: Chemical Physics Letters, Vol. 595-596, 18.03.2014, p. 260-265.

Research output: Contribution to journalArticle

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T1 - Theoretical investigation on the electronic structures and phosphorescent properties of seven iridium(III) complexes with the different substituted 2-phenylpyridinato ancillary ligand

AU - Han, Deming

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AU - Sun, Xiuping

AU - Zhang, Gang

PY - 2014/3/18

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AB - The geometry structures, electronic structures, absorption, and phosphorescent properties of seven iridium(III) complexes have been investigated by using the DFT/TDDF methods. Calculations of ionization potential and electron affinity were used to evaluate the injection abilities of holes and electrons into these complexes. The lowest energy emissions of these complexes are localized at 662, 583, 502, 518, 527, 536, and 538 nm, respectively, for complexes 1-7, simulated in CH 2 Cl 2 medium at M052X level. The calculated results indicate that the complex 5 possibly possesses the largest k r value among the seven complexes.

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