Unveiling Photodeactivation Pathways for a New Iridium(III) Cyclometalated Complex
Unveiling Photodeactivation Pathways for a New Iridium(III) Cyclometalated Complex
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DOI：
10.1002/chem.201301291
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发表时间：
2013-11-11
影响因子：
4.3
通讯作者：
Holder, Elisabeth
中科院分区：
文献类型：
--
作者：
Escudero, Daniel;Heuser, Eike;Holder, Elisabeth
报道了一个以6-氟-2-苯基苯并[d]噻唑为环化配体，（Z）-6-（9 H-咔唑-9-基）-5-羟基-2，2-二甲基己-4-烯-3-酮为辅助配体的中性Ir-III配合物的合成与表征。光失活机制已通过广泛的密度泛函理论（DFT）计算阐明。金属中心的（（MC）-M-3）三重激发态在非辐射失活途径中的积极作用，首次在此类配合物中得到证实。
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 ((MC)-M-3) triplet excited states in the nonradiative deactivation pathways is, for first time, confirmed in such complexes.