Studies of the 5′-substituted phenylisoquinoline-based iridium complexes using density functional theory

Cheng Hsien Yang, Wei Lin Su, Kai Hung Fang, Shao Pin Wang, I. Wen Sun

Research output: Contribution to journalArticlepeer-review

39 Citations (Scopus)


To examine the effects of coordination sites and the nature of ligands reported for color-tuning of a few cyclometalated Ir(III) complexes, a series of 3′-substituted (F, CH3, OCH3, and CF3) phenylisoquinoline (piq) ligands were synthesized and successfully used to prepare iridium complexes, including bis[1-(5′-methyl) phenylisoquinolinato-N,C2′]iridium(III) (acetylacetonate) (6a1), bis[1-(5′-trifluoromethyl)phenylisoquinolinato-N,C 2′]iridium(III) (acetylacetonate) (6a2), bis[1-(5′- methoxy)phenylisoquinolinato-N,C2′]-iridium(III) (acetylacetonate) (6a3), and bis[1-(5′-fluoro)phenylisoquinolinato-N, C2′]iridium(III) (acetylacetonate) (6a4). Density functional theory results indicate that two conflicting effects, electronic and steric, can be applied to account for the substitution-sensitive coordination sites of piq: the methoxyl- or fluoro-substituted ligand generates both 2′-coordinated and 6′-coordinated isomers. Coordination of methoxy substitution prefers 6′-coordination of piq dominated by steric effects, while coordination of fluoro substitution prefers 2′-coordination, arising from better back-donation of the indium center. Correlations of HOMO-LUMO gaps with electroluminescence (EL) data are discussed. More importantly, the EL data are well predicted by time-dependent density functional theory calculations.

Original languageEnglish
Pages (from-to)4514-4519
Number of pages6
Issue number19
Publication statusPublished - 2006 Sep 11

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry


Dive into the research topics of 'Studies of the 5′-substituted phenylisoquinoline-based iridium complexes using density functional theory'. Together they form a unique fingerprint.

Cite this