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Iridium(III) N-heterocyclic carbene complexes: an experimental and theoretical study of structural, spectroscopic, electrochemical and electrogenerated chemiluminescence properties

Barbante, Gregory J., Doeven, Egan H., Francis, Paul S., Stringer, Bradley D., Hogan, Conor F., Kheradmand, Peyman R., Wilson, David J. D. and Barnard, Peter J. 2015, Iridium(III) N-heterocyclic carbene complexes: an experimental and theoretical study of structural, spectroscopic, electrochemical and electrogenerated chemiluminescence properties, Dalton transactions, vol. 44, no. 18, pp. 8564-8576, doi: 10.1039/c4dt03378g.

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Title Iridium(III) N-heterocyclic carbene complexes: an experimental and theoretical study of structural, spectroscopic, electrochemical and electrogenerated chemiluminescence properties
Author(s) Barbante, Gregory J.
Doeven, Egan H.ORCID iD for Doeven, Egan H. orcid.org/0000-0003-2677-4269
Francis, Paul S.ORCID iD for Francis, Paul S. orcid.org/0000-0003-4165-6922
Stringer, Bradley D.
Hogan, Conor F.
Kheradmand, Peyman R.
Wilson, David J. D.
Barnard, Peter J.
Journal name Dalton transactions
Volume number 44
Issue number 18
Start page 8564
End page 8576
Total pages 13
Publisher Royal Society of Chemistry
Place of publication London, Eng.
Publication date 2015
ISSN 1477-9234
Keyword(s) Science & Technology
Physical Sciences
Chemistry, Inorganic & Nuclear
Chemistry
TRANSITION-METAL-COMPLEXES
BASIS-SETS
PHOTOPHYSICAL PROPERTIES
SELECTIVE EXCITATION
IR(III) COMPLEXES
BLUE EMITTERS
NEAR-UV
LIGANDS
ELECTROCHEMILUMINESCENCE
CELLS
Summary Four cationic heteroleptic iridium(III) complexes have been prepared from methyl- or benzyl-substituted chelating imidazolylidene or benzimidazolylidene ligands using a Ag(I) transmetallation protocol. The synthesised iridium(III) complexes were characterised by elemental analysis, (1)H and (13)C NMR spectroscopy and the molecular structures for three complexes were determined by single crystal X-ray diffraction. A combined theoretical and experimental investigation into the spectroscopic and electrochemical properties of the series was performed in order to gain understanding into the factors influencing photoluminescence and electrochemiluminescence efficiency for these complexes, with the results compared with those of similar NHC complexes of iridium and ruthenium. The N^C coordination mode in these complexes is thought to stabilise thermally accessible non-emissive states relative to the case with analogous complexes with C^C coordinated NHC ligands, resulting in low quantum yields. As a result of this and the instability of the oxidised and reduced forms of the complexes, the electrogenerated chemiluminescence intensities for the compounds are also low, despite favourable energetics. These studies provide valuable insights into the factors that must be considered when designing new NHC-based luminescent complexes.
Language eng
DOI 10.1039/c4dt03378g
Field of Research 030207 Transition Metal Chemistry
030102 Electroanalytical Chemistry
0302 Inorganic Chemistry
0399 Other Chemical Sciences
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Grant ID FT100100646
LE120100213
Copyright notice ©2015, Royal Society of Chemistry
Persistent URL http://hdl.handle.net/10536/DRO/DU:30075276

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