Mechanisms of the Charge Transfer in IrQ(ppy)₂–5Cl Dual-Emitter Compound

The synthesis of IrQ(ppy)₂–5Cl has the advantage of a dual phosphorescence (green and red) which comes from the two ligands, phenylpyridine and quinoline. Their spectroscopic properties evidences the absorption range between 350 nm to 700 nm which is composed from the singlet and triplet states, as a result of hybridizations between Ir and the two ligands, the first one being at 625 nm. The first low energy state comes from the quinoline ligand and is responsible for the red phosphorescence at 660 nm, as results from the Density Functional Theory (DFT) analysis. The hybridization between Ir 5d orbitals and π ligand orbitals shows strong metallic character with phenylpyridine orbitals (66% and 43%) and weak metallic character with quinoline ligand (16.8%). This fact suggests weak phosphorescence intensity in the emission spectra. Population analysis of each metallic orbital shows a small charge delocalization on the quinoline ligand for the first molecular orbital and a strong delocalization on the phenylpyridine ligands. Solvation effects induce a tuning process for the phosphorescence by changing of the matrix of the organometallic compounds which can be adjusted by the strength of intermolecular dipole–dipole interactions, using a doped guest–host molecular organic thin film system.