Prediction of emission wavelengths of phosphorescent NHC based emitters for OLEDs

Some years ago we developed a general method for the prediction of the emission wavelengths for cyclometalated NHC complexes. We intentionally used a standard DFT functional with a moderate double-zeta basis set (B3LYP/6-31G*) to be able to use this method for fast screening. Since then we have synthetized a wide variety of different ligand motifs, which are far beyond the initial scope. We herein report the results obtained using our method on recently synthesized complexes, including, e.g. bimetallic systems. The predicted wavelengths of the emission are in an excellent agreement with the measured experimental values. We report the results for thirty-four complexes with different electronic and steric properties. For the majority of the systems the differences between experimentally determined and predicted values are within 10 nm.