An unprecedented family of luminescent iridium(III) complexes bearing a six-membered chelated tridentate C^N^C ligand

Claus Hierlinger; Thierry  Roisnel; David Bradford Cordes; Alexandra Martha Zoya Slawin; Denis Jacquemin; Véronique Guerchais; Eli Zysman-Colman

doi:10.1021/acs.inorgchem.7b00328

An unprecedented family of luminescent iridium(III) complexes bearing a six-membered chelated tridentate C^N^C ligand

Claus Hierlinger, Thierry Roisnel, David Bradford Cordes, Alexandra Martha Zoya Slawin, Denis Jacquemin, Véronique Guerchais, Eli Zysman-Colman

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Pages (from-to)	5182–5188
Journal	Inorganic Chemistry
Volume	56
Issue number	9
Early online date	10 Apr 2017
DOIs	https://doi.org/10.1021/acs.inorgchem.7b00328
Publication status	Published - 1 May 2017

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Cite this

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title = "An unprecedented family of luminescent iridium(III) complexes bearing a six-membered chelated tridentate C^N^C ligand",

abstract = "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.",

author = "Claus Hierlinger and Thierry Roisnel and Cordes, {David Bradford} and Slawin, {Alexandra Martha Zoya} and Denis Jacquemin and V{\'e}ronique Guerchais and Eli Zysman-Colman",

note = "C.H. acknowledges the R{\'e}gion 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 R{\'e}gion 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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T1 - An unprecedented family of luminescent iridium(III) complexes bearing a six-membered chelated tridentate C^N^C ligand

AU - Hierlinger, Claus

AU - Roisnel, Thierry

AU - Cordes, David Bradford

AU - Slawin, Alexandra Martha Zoya

AU - Jacquemin, Denis

AU - Guerchais, Véronique

AU - Zysman-Colman, Eli

N1 - 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.

PY - 2017/5/1

Y1 - 2017/5/1

N2 - 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.

AB - 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.

UR - http://pubs.acs.org/doi/suppl/10.1021/acs.inorgchem.7b00328

U2 - 10.1021/acs.inorgchem.7b00328

DO - 10.1021/acs.inorgchem.7b00328

M3 - Article

SN - 0020-1669

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SP - 5182

EP - 5188

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 9

ER -

An unprecedented family of luminescent iridium(III) complexes bearing a six-membered chelated tridentate C^N^C ligand

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