DFT/TDDFT study on the electronic structures and optoelectronic properties of a series of iridium(III) complexes based on quinoline derivatives in OLEDs

Xiaohong Shang, Deming Han, Shuang Guan, Gang Zhang

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The electronic structures and photophysical properties of several heteroleptic iridium(III) complexes Ir(C â̂§ N) 2 (acac) with acetylacetonate (acac) ligand, including 1 [C â̂§ N = 2-phenylisoquinoline], 2 [C â̂§ N = 2-biphenyl-4-yl-quinoline], 3 [C â̂§ N = 2-(fluoren-2-yl)-quinoline], 4 [C â̂§ N = 2-dibenzofuran-3-yl-quinoline], 5 [C â̂§ N = 2-dibenzothiophen-3-yl-quinoline], and 6 [C â̂§ N = 2-phenanthren-2-yl-quinoline], have been investigated by density functional theory (DFT) and time-dependent DFT. They show a wide color tuning of photoluminescence from orange-red (λ = 601 nm) to saturated red (λ = 685 nm). The calculated absorption and emission properties of complexes 1 and 2 are in good agreement with the available experimental data. Complex 6 has the smallest ionization potentials (IP) value, which is consistent with its highest occupied molecular orbital energy level, and thus its hole injection is easiest. Corresponding to its lowest unoccupied molecular orbital energy level, the assumed complex 5 has the large electron affinities value and enhanced electron injection ability compared to the others. These calculated results show that the assumed complex 3 may possess better charge transfer abilities than others and is the potential candidate for an efficient electrophosphorescent polymer-based red-emitting material.

Original languageEnglish (US)
Pages (from-to)784-790
Number of pages7
JournalJournal of Physical Organic Chemistry
Volume26
Issue number10
DOIs
StatePublished - Oct 1 2013

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Iridium
quinoline
Organic light emitting diodes (OLED)
iridium
Optoelectronic devices
Electronic structure
Density functional theory
density functional theory
electronic structure
Derivatives
Molecular orbitals
Electron energy levels
molecular orbitals
energy levels
injection
Electron affinity
Electron injection
Ionization potential
electron affinity
ionization potentials

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Organic Chemistry

Cite this

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title = "DFT/TDDFT study on the electronic structures and optoelectronic properties of a series of iridium(III) complexes based on quinoline derivatives in OLEDs",
abstract = "The electronic structures and photophysical properties of several heteroleptic iridium(III) complexes Ir(C {\^a}̂§ N) 2 (acac) with acetylacetonate (acac) ligand, including 1 [C {\^a}̂§ N = 2-phenylisoquinoline], 2 [C {\^a}̂§ N = 2-biphenyl-4-yl-quinoline], 3 [C {\^a}̂§ N = 2-(fluoren-2-yl)-quinoline], 4 [C {\^a}̂§ N = 2-dibenzofuran-3-yl-quinoline], 5 [C {\^a}̂§ N = 2-dibenzothiophen-3-yl-quinoline], and 6 [C {\^a}̂§ N = 2-phenanthren-2-yl-quinoline], have been investigated by density functional theory (DFT) and time-dependent DFT. They show a wide color tuning of photoluminescence from orange-red (λ = 601 nm) to saturated red (λ = 685 nm). The calculated absorption and emission properties of complexes 1 and 2 are in good agreement with the available experimental data. Complex 6 has the smallest ionization potentials (IP) value, which is consistent with its highest occupied molecular orbital energy level, and thus its hole injection is easiest. Corresponding to its lowest unoccupied molecular orbital energy level, the assumed complex 5 has the large electron affinities value and enhanced electron injection ability compared to the others. These calculated results show that the assumed complex 3 may possess better charge transfer abilities than others and is the potential candidate for an efficient electrophosphorescent polymer-based red-emitting material.",
author = "Xiaohong Shang and Deming Han and Shuang Guan and Gang Zhang",
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DFT/TDDFT study on the electronic structures and optoelectronic properties of a series of iridium(III) complexes based on quinoline derivatives in OLEDs. / Shang, Xiaohong; Han, Deming; Guan, Shuang; Zhang, Gang.

In: Journal of Physical Organic Chemistry, Vol. 26, No. 10, 01.10.2013, p. 784-790.

Research output: Contribution to journalArticle

TY - JOUR

T1 - DFT/TDDFT study on the electronic structures and optoelectronic properties of a series of iridium(III) complexes based on quinoline derivatives in OLEDs

AU - Shang, Xiaohong

AU - Han, Deming

AU - Guan, Shuang

AU - Zhang, Gang

PY - 2013/10/1

Y1 - 2013/10/1

N2 - The electronic structures and photophysical properties of several heteroleptic iridium(III) complexes Ir(C â̂§ N) 2 (acac) with acetylacetonate (acac) ligand, including 1 [C â̂§ N = 2-phenylisoquinoline], 2 [C â̂§ N = 2-biphenyl-4-yl-quinoline], 3 [C â̂§ N = 2-(fluoren-2-yl)-quinoline], 4 [C â̂§ N = 2-dibenzofuran-3-yl-quinoline], 5 [C â̂§ N = 2-dibenzothiophen-3-yl-quinoline], and 6 [C â̂§ N = 2-phenanthren-2-yl-quinoline], have been investigated by density functional theory (DFT) and time-dependent DFT. They show a wide color tuning of photoluminescence from orange-red (λ = 601 nm) to saturated red (λ = 685 nm). The calculated absorption and emission properties of complexes 1 and 2 are in good agreement with the available experimental data. Complex 6 has the smallest ionization potentials (IP) value, which is consistent with its highest occupied molecular orbital energy level, and thus its hole injection is easiest. Corresponding to its lowest unoccupied molecular orbital energy level, the assumed complex 5 has the large electron affinities value and enhanced electron injection ability compared to the others. These calculated results show that the assumed complex 3 may possess better charge transfer abilities than others and is the potential candidate for an efficient electrophosphorescent polymer-based red-emitting material.

AB - The electronic structures and photophysical properties of several heteroleptic iridium(III) complexes Ir(C â̂§ N) 2 (acac) with acetylacetonate (acac) ligand, including 1 [C â̂§ N = 2-phenylisoquinoline], 2 [C â̂§ N = 2-biphenyl-4-yl-quinoline], 3 [C â̂§ N = 2-(fluoren-2-yl)-quinoline], 4 [C â̂§ N = 2-dibenzofuran-3-yl-quinoline], 5 [C â̂§ N = 2-dibenzothiophen-3-yl-quinoline], and 6 [C â̂§ N = 2-phenanthren-2-yl-quinoline], have been investigated by density functional theory (DFT) and time-dependent DFT. They show a wide color tuning of photoluminescence from orange-red (λ = 601 nm) to saturated red (λ = 685 nm). The calculated absorption and emission properties of complexes 1 and 2 are in good agreement with the available experimental data. Complex 6 has the smallest ionization potentials (IP) value, which is consistent with its highest occupied molecular orbital energy level, and thus its hole injection is easiest. Corresponding to its lowest unoccupied molecular orbital energy level, the assumed complex 5 has the large electron affinities value and enhanced electron injection ability compared to the others. These calculated results show that the assumed complex 3 may possess better charge transfer abilities than others and is the potential candidate for an efficient electrophosphorescent polymer-based red-emitting material.

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DO - 10.1002/poc.3156

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JO - Journal of Physical Organic Chemistry

JF - Journal of Physical Organic Chemistry

SN - 0894-3230

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