Highly efficient phosphorescence from cyclometallated iridium(III) compounds: Improved syntheses of picolinate complexes and quantum chemical studies of their electronic structures

Sanner, Robert D.; Cherepy, Nerine J.; Martinez, H. Paul; Pham, Hung Q.; Young, Victor G.

doi:10.1016/j.ica.2019.119040

Title: Highly efficient phosphorescence from cyclometallated iridium(III) compounds: Improved syntheses of picolinate complexes and quantum chemical studies of their electronic structures

Journal Article · Thu Jul 25 00:00:00 EDT 2019 · Inorganica Chimica Acta

DOI:https://doi.org/10.1016/j.ica.2019.119040· OSTI ID:1580469

Sanner, Robert D. ^[1]; Cherepy, Nerine J. ^[1]; Martinez, H. Paul ^[1]; Pham, Hung Q. ^[2]; Young, Victor G. ^[2]

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

In this work, we report a new method to make heteroleptic cyclometallated iridium(III) complexes that employs 1,2-dimethoxyethane (DME) instead of the commonly used 2-ethoxyethanol for the addition of ancillary ligands to chloro-bridged dimeric iridium species. Thus, picolinic acid was quickly and cleanly added to [(F₂ppy)2Ir(Cl)]2 (where F₂ppy=2-(4',6'-difluorophenyl)pyridinato) with base under DME reflux to afford (F₂ppy)₂Ir(picolinate) (FIrpic) in excellent yield. The high purity of the products obviates the need for further purification, an improvement over the common route in which column chromatography is required. We prepared eleven picolinate complexes by this route, eight of which were characterized by single crystal x-ray diffraction. The complexes possess the same distorted octahedral geometry with two bidentate phenylpyridine ligands and one bidentate 2-picolinate ligand. All of the compounds exhibited efficient phosphorescence with colors ranging from blue to orange; photophysical measurements revealed emission quantum yields as high as 0.92, while most surpassed 0.5. Time-dependent density functional theory calculations, coupled with the use of natural transition orbitals (NTOs), allowed a detailed interpretation of the electronic structures for the complexes. The nature of the acceptor orbital for the lowest-energy triplet state NTO was discovered to be an important predictor for the emission spectra of FIrpic and its congeners.

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

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

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

OSTI ID:: 1580469

Alternate ID(s):: OSTI ID: 1576636

Report Number(s):: LLNL-JRNL-769051; 960489

Journal Information:: Inorganica Chimica Acta, Vol. 496, Issue C; ISSN 0020-1693

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 1 work

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CCDC 1873880: Experimental Crystal Structure Determination D., Sanner, Robert; J., Cherepy, Nerine; Paul, Martinez, H. https://doi.org/10.5517/ccdc.csd.cc20wxrl The current record is supplemented by this dataset	dataset	January 2019
CCDC 1873881: Experimental Crystal Structure Determination D., Sanner, Robert; J., Cherepy, Nerine; Paul, Martinez, H. https://doi.org/10.5517/ccdc.csd.cc20wxsm The current record is supplemented by this dataset	dataset	January 2019
CCDC 1873882: Experimental Crystal Structure Determination D., Sanner, Robert; J., Cherepy, Nerine; Paul, Martinez, H. https://doi.org/10.5517/ccdc.csd.cc20wxtn The current record is supplemented by this dataset	dataset	January 2019
CCDC 1873883: Experimental Crystal Structure Determination D., Sanner, Robert; J., Cherepy, Nerine; Paul, Martinez, H. https://doi.org/10.5517/ccdc.csd.cc20wxvp The current record is supplemented by this dataset	dataset	January 2019
CCDC 1873884: Experimental Crystal Structure Determination D., Sanner, Robert; J., Cherepy, Nerine; Paul, Martinez, H. https://doi.org/10.5517/ccdc.csd.cc20wxwq The current record is supplemented by this dataset	dataset	January 2019
CCDC 1873885: Experimental Crystal Structure Determination D., Sanner, Robert; J., Cherepy, Nerine; Paul, Martinez, H. https://doi.org/10.5517/ccdc.csd.cc20wxxr The current record is supplemented by this dataset	dataset	January 2019
CCDC 1873886: Experimental Crystal Structure Determination D., Sanner, Robert; J., Cherepy, Nerine; Paul, Martinez, H. https://doi.org/10.5517/ccdc.csd.cc20wxys The current record is supplemented by this dataset	dataset	January 2019
CCDC 1873887: Experimental Crystal Structure Determination D., Sanner, Robert; J., Cherepy, Nerine; Paul, Martinez, H. https://doi.org/10.5517/ccdc.csd.cc20wxzt The current record is supplemented by this dataset	dataset	January 2019