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Updated: Feb 14, 2026

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Experimental and Theoretical Identification of the Origin of Magnetic Anisotropy in Intermediate Spin Iron(III)
Lianke Wang1, Matija Zlatar2, Filip Vlahović3
1University of Grenoble Alpes, DCM, CNRS UMR 5250, Grenoble, France.
Abstract:
The complexes [FeLN2S2 X] [in which LN2S2 =2,2'-(2,2'-bipryridine-6,6'-diyl)bis(1,1'-diphenylethanethiolate) and X=Cl, Br and I], characterized crystallographically earlier and here (Fe(L)Br), reveal a square pyramidal coordinated FeIII ion. Unusually, all three complexes have intermediate spin ground states. Susceptibility measurements, powder cw X- and Q-band EPR spectra, and zero-field powder Mössbauer spectra show that all complexes display distinct magnetic anisotropy, which has been rationalized by DFT calculations.
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