Abstract
We report a theoretical investigation of four cyclometalated Ir (III) complexes constructed with bioactive ligands such as flavonol (1), chrysin (2), kaemferol (3) and luteolin (4). The geometry and electronic structure of the ground and excited states of each complex are studied using DFT and TD-DFT approaches. All Ir (III) complexes absorb UV–Vis light and emit in a wide range of the spectrum: green (4, 537 nm), orange (2, 622 nm), red (3, 641 nm) and near-infrared (1, 928 nm) region. The estimation of phosphorescent quantum yield demonstrates possible higher efficiency for complexes 3 than for others.
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