Theoretical study on the electronic structures and phosphorescence properties of five osmium(II) complexes with different P^P ancillary ligands

Deming Han, Gang Zhang, Tian Li, Hongguang Li, Hongxing Cai, Xihe Zhang, Lihui Zhao

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The geometry structures, electronic structures, absorption, and phosphorescence properties of five heteroleptic cyclometalated osmium(II) complexes have been theoretically investigated. The lowest absorption of these complexes are located at 442, 441, 445, 439, and 446 nm, respectively, and the HOMO → LUMO or HOMO → LUMO + 1 is the predominant transitions. The lowest energy emissions of these complexes are localized at 620, 615, 616, 609 and 638 nm, respectively. Ionization potential (IP) and electron affinity (EA) have been calculated to evaluate the injection abilities of holes and electrons into these complexes. The reorganization energies indicate complex 5 has the best electron injection ability and electron-transporting performance.

Original languageEnglish (US)
Pages (from-to)29-34
Number of pages6
JournalChemical Physics Letters
Volume573
DOIs
StatePublished - Jun 6 2013

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Osmium
Phosphorescence
osmium
phosphorescence
Electronic structure
electronic structure
Ligands
Electron affinity
ligands
Electron injection
Electrons
Ionization potential
injection
electrons
electron affinity
ionization potentials
Geometry
energy
geometry

All Science Journal Classification (ASJC) codes

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

Cite this

Han, Deming ; Zhang, Gang ; Li, Tian ; Li, Hongguang ; Cai, Hongxing ; Zhang, Xihe ; Zhao, Lihui. / Theoretical study on the electronic structures and phosphorescence properties of five osmium(II) complexes with different P^P ancillary ligands. In: Chemical Physics Letters. 2013 ; Vol. 573. pp. 29-34.
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abstract = "The geometry structures, electronic structures, absorption, and phosphorescence properties of five heteroleptic cyclometalated osmium(II) complexes have been theoretically investigated. The lowest absorption of these complexes are located at 442, 441, 445, 439, and 446 nm, respectively, and the HOMO → LUMO or HOMO → LUMO + 1 is the predominant transitions. The lowest energy emissions of these complexes are localized at 620, 615, 616, 609 and 638 nm, respectively. Ionization potential (IP) and electron affinity (EA) have been calculated to evaluate the injection abilities of holes and electrons into these complexes. The reorganization energies indicate complex 5 has the best electron injection ability and electron-transporting performance.",
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Theoretical study on the electronic structures and phosphorescence properties of five osmium(II) complexes with different P^P ancillary ligands. / Han, Deming; Zhang, Gang; Li, Tian; Li, Hongguang; Cai, Hongxing; Zhang, Xihe; Zhao, Lihui.

In: Chemical Physics Letters, Vol. 573, 06.06.2013, p. 29-34.

Research output: Contribution to journalArticle

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T1 - Theoretical study on the electronic structures and phosphorescence properties of five osmium(II) complexes with different P^P ancillary ligands

AU - Han, Deming

AU - Zhang, Gang

AU - Li, Tian

AU - Li, Hongguang

AU - Cai, Hongxing

AU - Zhang, Xihe

AU - Zhao, Lihui

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AB - The geometry structures, electronic structures, absorption, and phosphorescence properties of five heteroleptic cyclometalated osmium(II) complexes have been theoretically investigated. The lowest absorption of these complexes are located at 442, 441, 445, 439, and 446 nm, respectively, and the HOMO → LUMO or HOMO → LUMO + 1 is the predominant transitions. The lowest energy emissions of these complexes are localized at 620, 615, 616, 609 and 638 nm, respectively. Ionization potential (IP) and electron affinity (EA) have been calculated to evaluate the injection abilities of holes and electrons into these complexes. The reorganization energies indicate complex 5 has the best electron injection ability and electron-transporting performance.

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