Strong Ferromagnetic Exchange Coupling and Single-Molecule Magnetism in MoS43–-Bridged Dilanthanide Complexes

Darago, Lucy E.; Boshart, Monica D.; Nguyen, Brian D.; Perlt, Eva; Ziller, Joseph W.; Lukens, Wayne W.; Furche, Filipp; Evans, William J.; Long, Jeffrey R.

doi:10.1021/jacs.1c03098

Title: Strong Ferromagnetic Exchange Coupling and Single-Molecule Magnetism in MoS₄³^–-Bridged Dilanthanide Complexes

Journal Article · Mon May 24 00:00:00 EDT 2021 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.1c03098· OSTI ID:2282356

^[1]; Boshart, Monica D. ^[2];

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University of California, Berkeley, CA (United States)
University of California, Irvine, CA (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
University of California, Berkeley, CA (United States) ; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

We report the synthesis and characterization of the trinuclear 4d-4f compounds [Co(C₅Me₅)₂][(C₅Me₅)₂Ln(μ-S)₂Mo(μ-S)₂Ln(C₅Me₅)₂], 1-Ln (Ln = Y, Gd, Tb, Dy), containing the highly polarizable MoS₄³^- bridging unit. UV-Vis-NIR diffuse reflectance spectra and DFT calculations of 1-Ln reveal a low-energy metal-to-metal charge transfer transition assigned to charge transfer from the singly occupied 4d_z² orbital of Mo^V to the empty 5d orbitals of the lanthanides (4d in the case of 1-Y), mediated by sulfur-based 3p orbitals. Electron paramagnetic resonance spectra collected for 1-Y in a tetrahydrofuran solution show large ⁸⁹Y hyperfine coupling constants of A_⊥ = 23 MHz and A_|| = 26 MHz, indicating the presence of significant yttrium-localized unpaired electron density. Magnetic susceptibility data support similar electron delocalization and ferromagnetic Ln-Mo exchange for 1-Gd, 1-Tb, and 1-Dy. This ferromagnetic exchange gives rise to an S = 15/2 ground state for 1-Gd and one of the largest magnetic exchange constants involving Gd^III observed to date, with J_Gd-Mo = +16.1(2) cm^-1. Additional characterization of 1-Tb and 1-Dy by ac magnetic susceptibility measurements reveals that both compounds exhibit slow magnetic relaxation. Although a Raman magnetic relaxation process is dominant for both 1-Tb and 1-Dy, an extracted thermal relaxation barrier of U_eff = 68 cm^-1 for 1-Dy is the largest yet reported for a complex containing a paramagnetic 4d metal center. Furthermore, these results provide a potentially generalizable route to enhanced nd-4f magnetic exchange, revealing opportunities for the design of new nd-4f single-molecule magnets and bulk magnetic materials.

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Research Organization:: Univ. of California, Irvine, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0018352; AC02-05CH11231

OSTI ID:: 2282356

Alternate ID(s):: OSTI ID: 1827991

Journal Information:: Journal of the American Chemical Society, Vol. 143, Issue 22; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Charge transfer
Lanthanides
Ligands
Magnetic properties
Quantum mechanics

CCDC 2072339: Experimental Crystal Structure Determination E., Darago, Lucy; D., Boshart, Monica; D., Nguyen, Brian https://doi.org/10.5517/ccdc.csd.cc27kfnx The current record is supplemented by this dataset	dataset	January 2021
CCDC 2072340: Experimental Crystal Structure Determination E., Darago, Lucy; D., Boshart, Monica; D., Nguyen, Brian https://doi.org/10.5517/ccdc.csd.cc27kfpy The current record is supplemented by this dataset	dataset	January 2021
CCDC 2072341: Experimental Crystal Structure Determination E., Darago, Lucy; D., Boshart, Monica; D., Nguyen, Brian https://doi.org/10.5517/ccdc.csd.cc27kfqz The current record is supplemented by this dataset	dataset	January 2021
CCDC 2072342: Experimental Crystal Structure Determination E., Darago, Lucy; D., Boshart, Monica; D., Nguyen, Brian https://doi.org/10.5517/ccdc.csd.cc27kfr0 The current record is supplemented by this dataset	dataset	January 2021
CCDC 2072343: Experimental Crystal Structure Determination E., Darago, Lucy; D., Boshart, Monica; D., Nguyen, Brian https://doi.org/10.5517/ccdc.csd.cc27kfs1 The current record is supplemented by this dataset	dataset	January 2021
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Title: Strong Ferromagnetic Exchange Coupling and Single-Molecule Magnetism in MoS43–-Bridged Dilanthanide Complexes

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Title: Strong Ferromagnetic Exchange Coupling and Single-Molecule Magnetism in MoS₄³^–-Bridged Dilanthanide Complexes