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

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.