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Unveiling Photodeactivation Pathways for a New Iridium(III) Cyclometalated Complex |
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| Authors: | Dr Daniel Escudero Eike Heuser Dr Robert J Meier Priv‐Doz Dr Michael Schäferling Prof Dr Walter Thiel Prof Dr Elisabeth Holder |
| Institution: | 1. Max‐Planck‐Institut für Kohlenforschung, Kaiser‐Wilhelm‐Platz 1, 45470 Mülheim an der Ruhr (Germany), Fax: (+49)?2083062996;2. Functional Polymers Group and Institute of Polymer Technology, University of Wuppertal, Gau?strasse 20, 42097, Wuppertal (Germany), Fax: (+49)?2024393880;3. Dutch Polymer Institute (DPI), P. O. Box 513, 5600 AX Eindhoven (The Netherlands);4. Institute of Analytical Chemistry, Chemo‐ and Biosensors, University of Regensburg, 93040 Regensburg (Germany);5. Department of Biochemistry/Biotechnology, University of Turku, Tykist?katu 6A, BioCity 6th floor, 20520 Turku (Finland) |
| Abstract: | We report the synthesis and characterization of a neutral heteroleptic IrIII complex bearing 6‐fluoro‐2‐phenylbenzod]thiazole as cyclometalating ligand and (Z)‐6‐(9H‐carbazol‐9‐yl)‐5‐hydroxy‐2,2‐dimethylhex‐4‐en‐3‐one as ancillary ligand. The photodeactivation mechanisms have been elucidated through extensive density functional theory (DFT) calculations. The active role of metal‐centered (3MC) triplet excited states in the nonradiative deactivation pathways is, for first time, confirmed in such complexes. |
| Keywords: | density functional calculations iridium non‐adiabatic phenomena photochemistry photophysics |