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

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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.

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


All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Materials Chemistry

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