title: Unveiling photodeactivation pathways for a new iridium(III) cyclometalated complex.
abstract: 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-(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 ((3) MC) triplet excited states in the nonradiative deactivation pathways is, for first time, confirmed in such complexes.
authors.affiliation: Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany), Fax: (+49) 2083062996. escudero@kofo.mpg.de.
authors.forename: Daniel
authors.initials: D
authors.lastname: Escudero
authors.forename: Eike
authors.initials: E
authors.lastname: Heuser
authors.forename: Robert J
authors.initials: RJ
authors.lastname: Meier
authors.forename: Michael
authors.initials: M
authors.lastname: Schäferling
authors.forename: Walter
authors.initials: W
authors.lastname: Thiel
authors.forename: Elisabeth
authors.initials: E
authors.lastname: Holder
keywords: density functional calculations; iridium; non-adiabatic phenomena; photochemistry; photophysics