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. Attached Files Name Description MIMEType Size Downloads 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.org/0000-0003-2677-4269 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 Document type: Journal Article Collections: Faculty of Science, Engineering and Built Environment School of Life and Environmental Sciences Centre for Biotechnology, Chemistry and Systems Biology Related Links Link Description Connect to published version Go to link with your DU access privileges   Connect to Elements publication management system Go to link with your DU access privileges     Unless expressly stated otherwise, the copyright for items in DRO is owned by the author, with all rights reserved. Versions Version Filter Type Fri, 14 Aug 2015, 12:44:31 EST Sat, 15 Aug 2015, 05:18:55 EST Mon, 17 Aug 2015, 08:32:21 EST Thu, 07 Jan 2016, 13:00:53 EST Fri, 08 Jan 2016, 05:06:29 EST Thu, 07 Apr 2016, 14:53:36 EST Thu, 07 Apr 2016, 14:54:20 EST Filtered Full Citation counts:   Cited 19 times in TR Web of Science Cited 20 times in Scopus Search Google Scholar Access Statistics: 95 Abstract Views, 1 File Downloads  -  Detailed Statistics Created: Thu, 07 Jan 2016, 13:00:53 EST

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