Phosphorescent heteroleptic iridium(III) cyclometallates: Improved syntheses of acetylacetonate complexes and quantum chemical studies of their excited state properties

Sanner, Robert D.; Cherepy, Nerine J.; Pham, Hung Q.; Young, Jr., Victor G.

doi:10.1016/j.poly.2019.114256

Title: Phosphorescent heteroleptic iridium(III) cyclometallates: Improved syntheses of acetylacetonate complexes and quantum chemical studies of their excited state properties

Journal Article · Thu Dec 05 00:00:00 EST 2019 · Polyhedron

DOI:https://doi.org/10.1016/j.poly.2019.114256· OSTI ID:1583044

^[1]; Cherepy, Nerine J. ^[1]; Pham, Hung Q. ^[2]; Young, Jr., Victor G. ^[2]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of Minnesota, Minneapolis, MN (United States)

We have investigated methods to prepare cyclometallated iridium(III) complexes with efficient photoluminescence spanning a broad color palette. In particular, we find that addition of ancillary ligands to chloro-bridged iridium dimers proceeds cleanly in refluxing 1,2-dimethoxyethane (DME) without the need for additional product purification. This represents an improvement over the conventional use of 2-ethoxyethanol which requires column chromatographic separation. Our efforts in this work have focused on acetylacetonate complexes such as (F₂ppy)₂Ir(acac), where F₂ppy = 2-(4',6'-diflurophenyl)pyridinato. We have prepared fifteen compounds by the route, eight of which are newly reported; in four cases we were able to prepare complexes which were inaccessible via the conventional route. Nine of the complexes were characterized by single crystal x-ray diffraction and possess the same distorted octahedral geometry around the iridium with two bidentate phenylpyridine ligands and one bidentate acetylacetonate ligand. Seven of the complexes exhibited efficient photoluminescence with colors ranging from yellow to blue and quantum yields of 0.51–0.74. All of the compounds with trifluoromethyl or phenyl substituents on the acetylacetone displayed emission in the orange with low quantum efficiency. The use of TD-DFT calculations, along with natural transition orbitals (NTOs), permitted a detailed interpretation of the electronic structures for the complexes. Here, the nature of the acceptor orbitals for the low energy triplet state NTOs proved to be an important predictor for the emission spectra of the compounds.

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; USDOE National Nuclear Security Administration (NNSA), Office of Defense Nuclear Nonproliferation

Grant/Contract Number:: AC52-07NA27344; AC03-76SF00098; CHEM5755; FG02-17ER16362

OSTI ID:: 1583044

Alternate ID(s):: OSTI ID: 1777626

Report Number(s):: LLNL-JRNL-800583; 1003765

Journal Information:: Polyhedron, Vol. 176, Issue C; ISSN 0277-5387

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 2 works

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36 MATERIALS SCIENCE
Photoluminescence
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DFT calculations
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