Magnetospectroscopic Studies of a Series of Fe(II) Scorpionate Complexes: Assessing the Relationship between Halide Identity and Zero-Field Splitting.

ABSTRACT: Ferrous ions in four-coordinate environments are common in protein structures, synthetic catalysts, and molecular magnets. The 3d⁶ configuration of high-spin Fe(II) imparts an S = 2 ground state, whose analysis using conventional spectroscopic methods is often hindered by substantial zero-field splitting (ZFS). Herein, we provide detailed electronic-structure descriptions for [Fe^IIX(Tp^tBu,Me)] (1-X; X = F, Cl, Br, I), where (Tp^tBu,Me)^- is hydrotris(3-tert-butyl-5-methyl-pyrazol-1-yl)borate. The three pyrazolyl N-donors of the "scorpionate" ligand facially coordinate to Fe(II), giving idealized C_3v symmetry with the halide occupying the axial position. Although originally repor

SUBMITTER: SantaLucia DJ 

PROVIDER: S-EPMC12344776 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature