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 language | English (US) |
|---|---|
| Pages (from-to) | 1111-1117 |
| Number of pages | 7 |
| Journal | New Journal of Chemistry |
| Volume | 40 |
| Issue number | 2 |
| DOIs | |
| State | Published - Feb 1 2016 |
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All Science Journal Classification (ASJC) codes
- Catalysis
- Chemistry(all)
- Materials Chemistry
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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 journal › Article
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 -