A theoretical study on the electronic structures and phosphorescence properties of light-emitting electrochemical cell champions reported in early 2022

What is it about?

Theoretical investigations were carried out at set of the LEECs champion iridium complexes using TD-DFT method. The main goal of this work is evaluating the validity of the theoretical calculations by comparing the calculated results with the experiment findings; and can be used to guide the synthesis of new phosphorescent materials. it is studying the electronic and the photophysical features to a set of iridium complexes with the bpy as ancillary ligand

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Why is it important?

The fluorination of the attached phenyl groups and the introduction of –CF3 moieties in the phenyltriazole cyclometallated ligands results in a strong interaction in the T1 states, due to the contracted Ir–Ns bonds with the bpy ancillary ligand. Therefore, both complexes show a moderate contribution of the metal character (%Mc), a lower energy gap between the S1 and the T1 states (ES1-T1) along with the largest transition dipole moment (S1), resulting in an enhanced phosphorescence quantum efficiency.