Theoretical investigation of photophysical properties for a series of iridium(iii) complexes with different substituted 2,5-diphenyl-1,3,4-oxadiazole

Xiaohong Shang, Yanan Li, Qing Zhan, Gang Zhang

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

A quantum chemical investigation from structural and electronic properties and some charge-transport parameter viewpoints was performed on several homoleptic iridium complexes [(C^N) 2 Ir(pic)] with the 2,5-diaryl-1,3,4-oxadia-zoles moiety in C^N ligands, where pic represents the picolinate ancillary ligand. Complex 2 exhibits its blue phosphorescent emission with maxima at 485 nm. Furthermore, to obtain the mechanism of high phosphorescence yield in 2, we estimated the radiative rate constant k r , the contribution of 3 MLCT in the T 1 state, S 1 -T 1 energy gap ΔE S 1 - T 1 , and the transition dipole moment in the S 0 → S 1 transition μ S 1 for 2. Comparison of calculated results for the four complexes shows that the designed complex 2 may possess higher photoluminescent quantum efficiency than the others, making it a potential candidate as an efficient blue-emitting material.

Original languageEnglish (US)
Pages (from-to)1111-1117
Number of pages7
JournalNew Journal of Chemistry
Volume40
Issue number2
DOIs
StatePublished - Feb 1 2016

Fingerprint

Iridium
Ligands
Phosphorescence
Dipole moment
Quantum efficiency
Electronic properties
Charge transfer
Structural properties
Rate constants
Energy gap
2,5-diphenyloxazole
picolinic acid

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Materials Chemistry

Cite this

@article{a0de5168361a4d8db97f2a134d71db07,
title = "Theoretical investigation of photophysical properties for a series of iridium(iii) complexes with different substituted 2,5-diphenyl-1,3,4-oxadiazole",
abstract = "A quantum chemical investigation from structural and electronic properties and some charge-transport parameter viewpoints was performed on several homoleptic iridium complexes [(C^N) 2 Ir(pic)] with the 2,5-diaryl-1,3,4-oxadia-zoles moiety in C^N ligands, where pic represents the picolinate ancillary ligand. Complex 2 exhibits its blue phosphorescent emission with maxima at 485 nm. Furthermore, to obtain the mechanism of high phosphorescence yield in 2, we estimated the radiative rate constant k r , the contribution of 3 MLCT in the T 1 state, S 1 -T 1 energy gap ΔE S 1 - T 1 , and the transition dipole moment in the S 0 → S 1 transition μ S 1 for 2. Comparison of calculated results for the four complexes shows that the designed complex 2 may possess higher photoluminescent quantum efficiency than the others, making it a potential candidate as an efficient blue-emitting material.",
author = "Xiaohong Shang and Yanan Li and Qing Zhan and Gang Zhang",
year = "2016",
month = "2",
day = "1",
doi = "10.1039/c5nj02708j",
language = "English (US)",
volume = "40",
pages = "1111--1117",
journal = "New Journal of Chemistry",
issn = "1144-0546",
publisher = "Royal Society of Chemistry",
number = "2",

}

Theoretical investigation of photophysical properties for a series of iridium(iii) complexes with different substituted 2,5-diphenyl-1,3,4-oxadiazole. / Shang, Xiaohong; Li, Yanan; Zhan, Qing; Zhang, Gang.

In: New Journal of Chemistry, Vol. 40, No. 2, 01.02.2016, p. 1111-1117.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Theoretical investigation of photophysical properties for a series of iridium(iii) complexes with different substituted 2,5-diphenyl-1,3,4-oxadiazole

AU - Shang, Xiaohong

AU - Li, Yanan

AU - Zhan, Qing

AU - Zhang, Gang

PY - 2016/2/1

Y1 - 2016/2/1

N2 - A quantum chemical investigation from structural and electronic properties and some charge-transport parameter viewpoints was performed on several homoleptic iridium complexes [(C^N) 2 Ir(pic)] with the 2,5-diaryl-1,3,4-oxadia-zoles moiety in C^N ligands, where pic represents the picolinate ancillary ligand. Complex 2 exhibits its blue phosphorescent emission with maxima at 485 nm. Furthermore, to obtain the mechanism of high phosphorescence yield in 2, we estimated the radiative rate constant k r , the contribution of 3 MLCT in the T 1 state, S 1 -T 1 energy gap ΔE S 1 - T 1 , and the transition dipole moment in the S 0 → S 1 transition μ S 1 for 2. Comparison of calculated results for the four complexes shows that the designed complex 2 may possess higher photoluminescent quantum efficiency than the others, making it a potential candidate as an efficient blue-emitting material.

AB - A quantum chemical investigation from structural and electronic properties and some charge-transport parameter viewpoints was performed on several homoleptic iridium complexes [(C^N) 2 Ir(pic)] with the 2,5-diaryl-1,3,4-oxadia-zoles moiety in C^N ligands, where pic represents the picolinate ancillary ligand. Complex 2 exhibits its blue phosphorescent emission with maxima at 485 nm. Furthermore, to obtain the mechanism of high phosphorescence yield in 2, we estimated the radiative rate constant k r , the contribution of 3 MLCT in the T 1 state, S 1 -T 1 energy gap ΔE S 1 - T 1 , and the transition dipole moment in the S 0 → S 1 transition μ S 1 for 2. Comparison of calculated results for the four complexes shows that the designed complex 2 may possess higher photoluminescent quantum efficiency than the others, making it a potential candidate as an efficient blue-emitting material.

UR - http://www.scopus.com/inward/record.url?scp=84958093048&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84958093048&partnerID=8YFLogxK

U2 - 10.1039/c5nj02708j

DO - 10.1039/c5nj02708j

M3 - Article

AN - SCOPUS:84958093048

VL - 40

SP - 1111

EP - 1117

JO - New Journal of Chemistry

JF - New Journal of Chemistry

SN - 1144-0546

IS - 2

ER -