Theoretical investigation on the electronic structures and phosphorescent properties of seven iridium(III) complexes with the different substituted 2-phenylpyridinato ancillary ligand

Deming Han, Chengyu Li, Lihui Zhao, Xiuping Sun, Gang Zhang

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

The geometry structures, electronic structures, absorption, and phosphorescent properties of seven iridium(III) complexes have been investigated by using the DFT/TDDF methods. Calculations of ionization potential and electron affinity were used to evaluate the injection abilities of holes and electrons into these complexes. The lowest energy emissions of these complexes are localized at 662, 583, 502, 518, 527, 536, and 538 nm, respectively, for complexes 1-7, simulated in CH2Cl2 medium at M052X level. The calculated results indicate that the complex 5 possibly possesses the largest kr value among the seven complexes.

Original languageEnglish (US)
Pages (from-to)260-265
Number of pages6
JournalChemical Physics Letters
Volume595-596
DOIs
StatePublished - Mar 18 2014

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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