Theoretical design study on the electronic structure and photophysical properties of a series of osmium(II) complexes with different ancillary ligands

Deming Han, Jian Liu, Runzhong Miao, Lihui Zhao, Gang Zhang

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The geometrical structures, electronic structures, absorption and phosphorescent properties of a series of osmium(II) complexes with the structure (N^N) 2 Os(P^P) [where N^N = 2-pyridyl phenyl triazolate, P^P = 1,2-bis(phospholano)methylene (1); 1,2-bis(phospholano)ethane (2); 1,2-bis(phospholano)-4-methyl-benzene (3); 1,2-bis(phospholano)benzene (4); 1,2-bis(phospholano)-4-cyano-benzene (5); 1,2-bis(phospholano)naphthalene (6)] have been investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). Ionization potential and electron affinity values indicate that complex 5 has a good charge transfer balance to enhance device performance of organic light-emitting diodes (OLEDs). The lowest energy emissions of complexes 1-6 at the PBE0 level are localized at 663, 656, 660, 659, 647 and 656 nm, respectively. From the theoretical results, it can be predicted that complex 3 has possibly a larger k r value than the other complexes. These theoretical studies could be useful in providing valuable information on the optical and electronic properties of phosphorescent materials used in organic light-emitting diodes (OLEDs).

Original languageEnglish (US)
Pages (from-to)506-510
Number of pages5
JournalPolyhedron
Volume85
DOIs
StatePublished - Jan 8 2015

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Osmium
osmium
Organic light emitting diodes (OLED)
Benzene
Electronic structure
Density functional theory
Ligands
benzene
electronic structure
Electron affinity
ligands
Ethane
Ionization potential
Toluene
light emitting diodes
Electronic properties
density functional theory
Charge transfer
Optical properties
Naphthalene

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

Han, Deming ; Liu, Jian ; Miao, Runzhong ; Zhao, Lihui ; Zhang, Gang. / Theoretical design study on the electronic structure and photophysical properties of a series of osmium(II) complexes with different ancillary ligands. In: Polyhedron. 2015 ; Vol. 85. pp. 506-510.
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Theoretical design study on the electronic structure and photophysical properties of a series of osmium(II) complexes with different ancillary ligands. / Han, Deming; Liu, Jian; Miao, Runzhong; Zhao, Lihui; Zhang, Gang.

In: Polyhedron, Vol. 85, 08.01.2015, p. 506-510.

Research output: Contribution to journalArticle

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