Computational prediction for emission energy of iridium (III) complexes based on TDDFT calculations using exchange-correlation functionals containing various HF exchange percentages.

The accurate prediction for the emission energies of the phosphorescent Ir (III) complexes is very useful for the realizing of full-color displays and large-area solid-state lighting in OLED fields. Quantum chemistry calculations based on TDDFT methods are most widely used to directly compute the triplet vertical excitation energies, yet sometimes the universality of these calculations can be limited because of the lack of experimental data for the relative family of structural analogues. In this letter, 16 literature emission energies at low temperature are linearly correlated with their theoretical values computed by TDDFT using exchange-correlation functionals containing various HF exchange percentage with the relation of E exp (em)  = 1.2Ē calc (em). The relation is proven to be robust across a wide range of structures for Ir (III) complexes. These theoretical studies should be expected to provide some guides for the design and synthesis of efficient emitting materials.