An unprecedented family of luminescent iridium(III) complexes bearing a six-membered chelated tridentate C^N^C ligand
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A new family consisting of three luminescent neutral Ir(III) complexes with the unprecedented [Ir(C^N^C)(N^N)Cl] architecture, where C^N^C is a bis(six-membered) chelating tridentate tripod ligand derived from 2-benzhydrylpyridine (bnpy) and N^N is 4,4'-ditert-butyl-2,2'-bipyridine (dtBubpy) is reported. X-ray crystallography reveals an unexpected and unusual double C-H bond activation of the two distal non-conjugated phenyl rings of the bnpy coupled with a very short Ir-Cl bond trans to the pyridine of the bnpy ligand. Depending on the substitution on the bnpy ligand, phosphorescence, ranging from yellow to red, is observed in dichloromethane solution. A combined study of density functional theory (DFT) and time-dependent DFT (TD-DFT) corroborates the mixed charge-transfer nature of the related excited-states.
Hierlinger , C , Roisnel , T , Cordes , D B , Slawin , A M Z , Jacquemin , D , Guerchais , V & Zysman-Colman , E 2017 , ' An unprecedented family of luminescent iridium(III) complexes bearing a six -membered chelated tridentate C^N^C ligand ' Inorganic Chemistry , vol 56 , no. 9 , pp. 5182–5188 . DOI: 10.1021/acs.inorgchem.7b00328
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C.H. acknowledges the Région Bretagne, France for funding. EZ-C acknowledges the University of St Andrews and EPSRC (EP/M02105X/1) for financial support. The authors thank the EPSRC UK National Mass Spectrometry Facility at Swansea University for analytical services. T.R. thanks the FEDER funds for financial support helping the acquisition of the D8Venture diffractometer of ISCR. D.J. acknowledges the European Research Council and the Région des Pays de la Loire for financial support in the framework of a Starting Grant (Marches - 278845) and the LUMOMAT RFI project, respectively. This research used computational resources of 1) the GENCI-CINES/IDRIS, 2) the CCIPL (Centre de Calcul Intensif des Pays de Loire), 3) a local Troy cluster.
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