From green to near-infrared emission of cyclometalated Iridium (III) complexes modified with flavonoids: a theoretical insight

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.

GRAPHICAL ABSTRACT

KEYWORDS:

• Cyclometalated Ir (III) complex
• flavonoid
• TD-DFT
• phosphorescence
• near infrared (NIR)

Acknowledgments

This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.01-2019.380. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number OCI-1053575.

Disclosure statement

No potential conflict of interest was reported by the author(s).