Theoretical investigation of the effects of N-substitution on the photophysical properties of two series of iridium(iii) complexes

Xiaohong Shang, Deming Han, Qing Zhan, Defeng Zhou, Gang Zhang

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Based on the complexes [Ir(dfb-pz)2(tfmtyp)] (1) and [Ir(tfmfb-pz)2(tfmtyp)] (2) [dfb-pz = 2,4-difluorobenzyl-N-pyrazole; tfmtyp = 2-(5-trifluoromethyl-[1,2,4]triazol-3-yl)-pyridine; tfmfb-pz = 2-tri-fluoromethyl-5-fluorobenzyl-N-pyrazole], two series of Ir(iii) complexes have been designed by substituting "CH" groups with the N atom at -a, -b, -c, and -d positions on the pyridine moiety in N^N ligands. The electronic structure, absorption and emission spectra as well as phosphorescence efficiency of all these Ir(iii) complexes were investigated by using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The calculated results show that the assumed complexes 1a and 2a may possess a higher photoluminescent quantum efficiency than other complexes and are potential candidates as efficient blue-emitting materials. This study shows that the N substitution can tune the emission color of 1 and 2 and enhance the photoluminescence quantum efficiency.

Original languageEnglish (US)
Pages (from-to)2588-2595
Number of pages8
JournalNew Journal of Chemistry
Volume39
Issue number4
DOIs
StatePublished - Apr 1 2015

Fingerprint

Iridium
Quantum efficiency
Pyridine
Density functional theory
Substitution reactions
Phosphorescence
Electronic structure
Photoluminescence
Ligands
Color
Atoms
pyridine
pyrazole

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Materials Chemistry

Cite this

Shang, Xiaohong ; Han, Deming ; Zhan, Qing ; Zhou, Defeng ; Zhang, Gang. / Theoretical investigation of the effects of N-substitution on the photophysical properties of two series of iridium(iii) complexes. In: New Journal of Chemistry. 2015 ; Vol. 39, No. 4. pp. 2588-2595.
@article{c7f36caca3834bcc87a73808879caaf9,
title = "Theoretical investigation of the effects of N-substitution on the photophysical properties of two series of iridium(iii) complexes",
abstract = "Based on the complexes [Ir(dfb-pz)2(tfmtyp)] (1) and [Ir(tfmfb-pz)2(tfmtyp)] (2) [dfb-pz = 2,4-difluorobenzyl-N-pyrazole; tfmtyp = 2-(5-trifluoromethyl-[1,2,4]triazol-3-yl)-pyridine; tfmfb-pz = 2-tri-fluoromethyl-5-fluorobenzyl-N-pyrazole], two series of Ir(iii) complexes have been designed by substituting {"}CH{"} groups with the N atom at -a, -b, -c, and -d positions on the pyridine moiety in N^N ligands. The electronic structure, absorption and emission spectra as well as phosphorescence efficiency of all these Ir(iii) complexes were investigated by using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The calculated results show that the assumed complexes 1a and 2a may possess a higher photoluminescent quantum efficiency than other complexes and are potential candidates as efficient blue-emitting materials. This study shows that the N substitution can tune the emission color of 1 and 2 and enhance the photoluminescence quantum efficiency.",
author = "Xiaohong Shang and Deming Han and Qing Zhan and Defeng Zhou and Gang Zhang",
year = "2015",
month = "4",
day = "1",
doi = "10.1039/c4nj02236j",
language = "English (US)",
volume = "39",
pages = "2588--2595",
journal = "New Journal of Chemistry",
issn = "1144-0546",
publisher = "Royal Society of Chemistry",
number = "4",

}

Theoretical investigation of the effects of N-substitution on the photophysical properties of two series of iridium(iii) complexes. / Shang, Xiaohong; Han, Deming; Zhan, Qing; Zhou, Defeng; Zhang, Gang.

In: New Journal of Chemistry, Vol. 39, No. 4, 01.04.2015, p. 2588-2595.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Theoretical investigation of the effects of N-substitution on the photophysical properties of two series of iridium(iii) complexes

AU - Shang, Xiaohong

AU - Han, Deming

AU - Zhan, Qing

AU - Zhou, Defeng

AU - Zhang, Gang

PY - 2015/4/1

Y1 - 2015/4/1

N2 - Based on the complexes [Ir(dfb-pz)2(tfmtyp)] (1) and [Ir(tfmfb-pz)2(tfmtyp)] (2) [dfb-pz = 2,4-difluorobenzyl-N-pyrazole; tfmtyp = 2-(5-trifluoromethyl-[1,2,4]triazol-3-yl)-pyridine; tfmfb-pz = 2-tri-fluoromethyl-5-fluorobenzyl-N-pyrazole], two series of Ir(iii) complexes have been designed by substituting "CH" groups with the N atom at -a, -b, -c, and -d positions on the pyridine moiety in N^N ligands. The electronic structure, absorption and emission spectra as well as phosphorescence efficiency of all these Ir(iii) complexes were investigated by using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The calculated results show that the assumed complexes 1a and 2a may possess a higher photoluminescent quantum efficiency than other complexes and are potential candidates as efficient blue-emitting materials. This study shows that the N substitution can tune the emission color of 1 and 2 and enhance the photoluminescence quantum efficiency.

AB - Based on the complexes [Ir(dfb-pz)2(tfmtyp)] (1) and [Ir(tfmfb-pz)2(tfmtyp)] (2) [dfb-pz = 2,4-difluorobenzyl-N-pyrazole; tfmtyp = 2-(5-trifluoromethyl-[1,2,4]triazol-3-yl)-pyridine; tfmfb-pz = 2-tri-fluoromethyl-5-fluorobenzyl-N-pyrazole], two series of Ir(iii) complexes have been designed by substituting "CH" groups with the N atom at -a, -b, -c, and -d positions on the pyridine moiety in N^N ligands. The electronic structure, absorption and emission spectra as well as phosphorescence efficiency of all these Ir(iii) complexes were investigated by using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The calculated results show that the assumed complexes 1a and 2a may possess a higher photoluminescent quantum efficiency than other complexes and are potential candidates as efficient blue-emitting materials. This study shows that the N substitution can tune the emission color of 1 and 2 and enhance the photoluminescence quantum efficiency.

UR - http://www.scopus.com/inward/record.url?scp=84926433519&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84926433519&partnerID=8YFLogxK

U2 - 10.1039/c4nj02236j

DO - 10.1039/c4nj02236j

M3 - Article

AN - SCOPUS:84926433519

VL - 39

SP - 2588

EP - 2595

JO - New Journal of Chemistry

JF - New Journal of Chemistry

SN - 1144-0546

IS - 4

ER -