Tuning the Geometrical Structures and Optical Properties of Blue-Emitting Iridium(III) Complexes through Dimethylamine Substitutions: A Theoretical Study.

ABSTRACT: The geometrical structures and photophysical properties of Ir(4,6-dFppy)₂(pic) (FIrpic) and its derivative (o-FIr, m-FIr, p-FIr) with dimethylamine substituted at the picolinic acid (N^∧O) ligand were fully investigated by density functional theory and time-dependent density functional theory. The simulated electronic structure, as well as absorption and emission spectra of FIrpic are in good agreement with the experimental observations. The introduction of dimethylamine at the N^∧O ligand at different positions is beneficial to extend the π-electron delocalization, increase HOMO energy levels, and hence improve the hole injection and transfer ability compared with those of FIrpic. Furthermore, o-FIr, m-FIr, and p-FIr have large

SUBMITTER: Ren XF 

PROVIDER: S-EPMC6153745 | biostudies-literature | 2017 May

REPOSITORIES: biostudies-literature