Theoretical study on the electronic structures and spectral properties of two series of osmium(II) complexes with different substituent groups

Deming Han, Haipeng Song, Lihui Zhao, Fengqi Hao, Gang Zhang

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Two series of osmium(II) complexes with different substituent groups (-CF 3 , -N(CH 3 ) 2 ) have been studied by using the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, to investigate their electronic structures, absorption, and emission properties. The influence of different substituted groups on their photophysical properties has also been explored. The lowest energy absorption and emission wavelengths calculated are in good agreement with the available experimental values. Besides, ionization potential (IP), electron affinities (EA), and reorganization energy (λ) were calculated to evaluate the charge transfer and balance properties between hole and electron. It is expected that the theoretical studies could provide valuable information for the phosphorescent osmium(II) material for use in the organic light-emitting diodes.

Original languageEnglish (US)
Pages (from-to)97-105
Number of pages9
JournalMolecular crystals and liquid crystals
Volume643
Issue number1
DOIs
StatePublished - Jan 22 2017

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Osmium
osmium
Electronic structure
Density functional theory
electronic structure
Electron affinity
Ionization potential
Energy absorption
Organic light emitting diodes (OLED)
density functional theory
Charge transfer
energy absorption
electron affinity
ionization potentials
Wavelength
Electrons
light emitting diodes
charge transfer
methylidyne
wavelengths

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

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title = "Theoretical study on the electronic structures and spectral properties of two series of osmium(II) complexes with different substituent groups",
abstract = "Two series of osmium(II) complexes with different substituent groups (-CF 3 , -N(CH 3 ) 2 ) have been studied by using the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, to investigate their electronic structures, absorption, and emission properties. The influence of different substituted groups on their photophysical properties has also been explored. The lowest energy absorption and emission wavelengths calculated are in good agreement with the available experimental values. Besides, ionization potential (IP), electron affinities (EA), and reorganization energy (λ) were calculated to evaluate the charge transfer and balance properties between hole and electron. It is expected that the theoretical studies could provide valuable information for the phosphorescent osmium(II) material for use in the organic light-emitting diodes.",
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Theoretical study on the electronic structures and spectral properties of two series of osmium(II) complexes with different substituent groups. / Han, Deming; Song, Haipeng; Zhao, Lihui; Hao, Fengqi; Zhang, Gang.

In: Molecular crystals and liquid crystals, Vol. 643, No. 1, 22.01.2017, p. 97-105.

Research output: Contribution to journalArticle

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T1 - Theoretical study on the electronic structures and spectral properties of two series of osmium(II) complexes with different substituent groups

AU - Han, Deming

AU - Song, Haipeng

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AU - Hao, Fengqi

AU - Zhang, Gang

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