Density Functional Theory Study of Photophysical Properties of Iridium(III) Complexes with Phenylisoquinoline and Phenylpyridine Ligands

Abstract

Linear and quadratic response time-dependent density functional theory is applied to study the photophysical properties of iridium complexes with phenylisoquinoline and phenylpyridine ligands. The ground-state geometries, frontier molecular orbitals, absorption spectra, phosphorescence wavelengths, and radiative rate constants are computed to facilitate better understanding of the structure–property relationships of these iridium complexes used in organic light-emitting diodes (OLEDs) to enhance spin–orbit coupling and triplet state emission. The agreement obtained between calculated and available experimental data indicates a possibility to guide the design of phosphorescence-based OLEDs by predicting their relevant properties through quantum mechanical calculations.