Prediction of the emission wavelengths of metal-organic triplet emitters by quantum chemical calculations

•Accurate prediction (+/−5%) of the phosphorescence emission wavelengths.•Applicable to a variety of metal-organic compounds.•Standard DFT functionals (B3LYP, BP86) and moderate basis used.•Allows for a computational screening of potentially interesting complexes.

We report results on the accurate prediction (+/−5%) of the phosphorescence emission wavelengths of metal-organic compounds used as emitters in PhOLEDs. The calculations have been performed using B3LYP and BP86 together with the double-zeta basis set 6-31G∗. This level of theory allows a computational screening of potentially interesting metal-organic complexes. Inclusion of several 5d elements (Os, Ir. Pt) and examples which cover the range of 450–660 nm ensure a wide applicability.

Graphical abstractComputational “high-throughput screening” of phosphorescent metal-organic complexes by standard DFT calculations.Figure optionsDownload full-size imageDownload as PowerPoint slide