Theoretical insight on the effect of different positional N-substitution on the electronic structures and photophysical properties of five iridium(III) complexes bearing fluorine substituted 2,3′-bipyridine and bromine substituted pyridinyltetrazolate ligands

The electronic structure in the ground and lowest triplet excited states, the frontier molecular orbitals, the absorption spectra, and phosphorescence properties of five iridium(III) complexes bearing fluorine substituted 2,3 ' bipyridine and bromine substituted pyridinyltetrazolate ligands have been investigated to explore blue phosphorescent materials. Complexes 1-5 have different transitions responsible for the phosphorescence wavelength. The emission wavelengths of 2, 4 and 5 have an obvious redshift in comparison with 1, indicating that changing the main ligand can effectively adjust the phosphorescence properties. Complex 3 has the best balance of charge transport among these complexes.

Automated summary

The electronic structure, frontier molecular orbitals, absorption spectra, and phosphorescence properties of five iridium(III) complexes with different ligands were studied, revealing that complex 3 has the best balance of charge transport among them and changing the main ligand can effectively adjust the phosphorescence properties.