Monocationic iridium(III) complexes with tunable ground state and excited state properties have attracted great interest in the past a few decades due to their potential applications in organic light emitting diodes (OLEDs), solar energy conversion, luminescent biological labeling and imaging, photocatalysis, and photodynamic therapy.  To tailing a specific application, the electronic and photophysical properties of the complexes have to be tuned via ligand structural modifications.  One of the effective ways to tune the absorption and emission energies of iridium(III) complexes is extending the <i>π</i>-conjugation of the diimine ligand (N^N) or the cyclometalating ligand (C^N) via benzannulation. However, benzannulation at different sites of the ligands would cause either a red- or blue-shift of the absorption and emission bands. In order to better understand this unusual phenomenon, frontier molecular orbital symetry analysis using DFT calculations was applied to rationlize this unusual phenomenon. This combined experimental and theoretical study would enable a rational design of organic or organometallic compounds that require predetermined absorption and/or emission energies for photonic and/or biophotonic applications.

Tuning the photophysical properties of monocationic iridium(III) complexes by varying the site of benzannulation on diimine or cyclometalating ligands: A combined experimental and theoretical study

256th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.