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Unveiling Photodeactivation Pathways for a New Iridium(III) Cyclometalated Complex
Author(s) -
Escudero Daniel,
Heuser Eike,
Meier Robert J.,
Schäferling Michael,
Thiel Walter,
Holder Elisabeth
Publication year - 2013
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201301291
Subject(s) - iridium , thiazole , ligand (biochemistry) , chemistry , density functional theory , excited state , stereochemistry , time dependent density functional theory , computational chemistry , receptor , catalysis , organic chemistry , physics , biochemistry , nuclear physics
We report the synthesis and characterization of a neutral heteroleptic Ir III complex bearing 6‐fluoro‐2‐phenylbenzo[ d ]thiazole as cyclometalating ligand and ( Z )‐6‐(9 H ‐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 ( 3 MC) triplet excited states in the nonradiative deactivation pathways is, for first time, confirmed in such complexes.