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
N1 - Funding Information:
The authors are grateful for financial support from the Science and Technology Research Project for the Twelfth Five-year Plan, Education Department, Jilin Province, China (grant 2015110) and the China Postdoctoral Science Foundation (grant 2015M571337).
Publisher Copyright:
© The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016.
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)2Ir(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 kr, the contribution of 3MLCT in the T1 state, S1-T1 energy gap ΔES1-T1, and the transition dipole moment in the S0 → S1 transition μS1 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)2Ir(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 kr, the contribution of 3MLCT in the T1 state, S1-T1 energy gap ΔES1-T1, and the transition dipole moment in the S0 → S1 transition μS1 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.
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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 -