Design of new highly luminescent Tb3+ complexes using theoretical combinatorial chemistry

The relation between the structure and luminescent properties of Tb3+ complexes containing β-diketonate ligands has been investigated by means of theoretical combinatorial chemistry. The new hybrid method developed combines an empirical relation involving the energy of the lowest triplet state of Tb3+ complexes with extremely fast semiempirical quantum mechanical calculations. The concomitant use of phenyl groups attached at both extremities of the β-diketonate ligand has shown to give rise to complexes exhibiting theoretical emission quantum yields higher than 0.5. The results indicate that the proposed method may be used as a valuable tool for predicting luminescent properties of a large number of Tb3+ complexes in a relatively short computational time, therefore contributing to further developments in the field of theoretical combinatorial chemistry.