A Spectroscopic Criterion for Identifying the Degree of Ground-Level Near-Degeneracy Derived from Effective Hamiltonian Analyses of Three-Coordinate Iron Complexes.

ABSTRACT: The fascinating magnetic and catalytic properties of coordinatively unsaturated 3d metal complexes are a manifestation of their electronic structures, in particular their nearly doubly or triply degenerate orbital ground levels. Here, we propose a criterion to determine the degree of degeneracy of this class of complexes based on their experimentally accessible magnetic anisotropy (parametrized by the electron spin g- and zero-field splitting (ZFS)-tensors). The criterion is derived from a comprehensive spectroscopic and theoretical study in the trigonal planar iron(0) complex, [(IMes)Fe(dvtms)] (IMes = 1,3-di(2',4',6'-trimethylphenyl)imidazol-2-ylidene, dvtms = divinyltetramethyldisiloxane, 1). Accurate ZFS-values (D = +33.54 cm^-1, E/D = 0.09)

SUBMITTER: Chen W 

PROVIDER: S-EPMC11862956 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature