Polysubstituted ligand framework for color tuning phosphorescent iridium(III) complexes

Fitzgerald, Sophie A., Otaif, Haleema Y., Elgar, Christopher E., Sawicka, Natalia, Horton, Peter N., Coles, Simon J., Beames, Joseph M. ORCID: https://orcid.org/0000-0002-5508-8236 and Pope, Simon J. A. ORCID: https://orcid.org/0000-0001-9110-9711 2021. Polysubstituted ligand framework for color tuning phosphorescent iridium(III) complexes. Inorganic Chemistry 60 (20) , pp. 15467-15484. 10.1021/acs.inorgchem.1c02121

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Abstract

A series of ligands have been synthesized based upon a polysubstituted 2-phenylquinoxaline core structure. These ligands introduce different combinations of fluorine and methyl substituents on both the phenyl and quinoxaline constituent rings. The resultant investigation of these species as cyclometalating agents for Ir(III) gave cationic complexes of the form [Ir(C^N)2(bipy)]PF6 (where C^N = cyclometalating ligand; bipy = 2,2′-bipyridine). X-ray crystallographic studies were conducted on four complexes and each revealed the expected distorted octahedral geometry based upon a cis-C,C and trans-N,N ligand arrangement at Ir(III). Supporting computational studies predict that each of the complexes share the same general descriptions for the frontier orbitals. TD-DFT calculations suggest MLCT contributions to the lowest energy absorption and a likely MLCT/ILCT/LLCT nature to the emitting state. Experimentally, the complexes display tunable luminescence across the yellow-orange-red part of the visible spectrum (λem = 579–655 nm).

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Advanced Research Computing @ Cardiff (ARCCA)
Publisher:	American Chemical Society
ISSN:	1520-510X
Date of First Compliant Deposit:	27 October 2021
Date of Acceptance:	21 September 2021
Last Modified:	08 Jan 2024 18:45
URI:	https://orca.cardiff.ac.uk/id/eprint/144741

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