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The geometrical structures and phosphorescence efficiency of two series of iridium(iii) complexes with wide-range color tuning have been focused on in this work. A DFT/TDDFT (density functional theory/time-dependent density functional theory) investigation on the electronic structure in the ground and lowest triplet excited states, the frontier molecular orbitals, the absorption spectra, and phosphorescence properties of 1–1d and 2–2d has been performed to get a better understanding of the relationship between the structure and property. Importantly, the nature of the N-substituents can influence the electron density distributions of frontier molecular orbitals and their energies, resulting in a change in transition character and emission color, while the attached –CF3 or –C(CH3)3 group on the triazole moiety has an impact on the radiative decay constants of all the complexes. The higher quantum yields of 1a, 1c, 2a, and 2c compared to 1b, 1d, 2b, and 2d can be explained by their larger separation between 3MLCT/π→π* and 3MC d–d states, and the designed 1a and 2a with high quantum efficiency are considered to be potential candidates for deep blue and blue-emitting materials, respectively. [ABSTRACT FROM AUTHOR]

Based on the complexes [Ir(dfb-pz)2(tfmtyp)] (1) and [Ir(tfmfb-pz)2(tfmtyp)] (2) [dfb-pz = 2,4-difluorobenzyl-N-pyrazole; tfmtyp = 2-(5-trifluoromethyl-[1,2,4]triazol-3-yl)-pyridine; tfmfb-pz = 2-tri-fluoromethyl-5-fluorobenzyl-N-pyrazole], two series of Ir(iii) complexes have been designed by substituting “CH” groups with the N atom at -a, -b, -c, and -d positions on the pyridine moiety in N^N ligands. The electronic structure, absorption and emission spectra as well as phosphorescence efficiency of all these Ir(iii) complexes were investigated by using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The calculated results show that the assumed complexes 1a and 2a may possess a higher photoluminescent quantum efficiency than other complexes and are potential candidates as efficient blue-emitting materials. This study shows that the N substitution can tune the emission color of 1 and 2 and enhance the photoluminescence quantum efficiency. [ABSTRACT FROM AUTHOR]