Ab initio-based determination of lanthanoid-radical exchange as visualised by inelastic neutron scattering.

ABSTRACT: Magnetic exchange coupling can modulate the slow magnetic relaxation in single-molecule magnets. Despite this, elucidation of exchange coupling remains a significant challenge for the lanthanoid(iii) ions, both experimentally and computationally. In this work, the crystal field splitting and 4f-π exchange coupling in the erbium-semiquinonate complex [ErTp₂dbsq] (Er-dbsq; Tp^- = hydro-tris(1-pyrazolyl)borate, dbsqH₂ = 3,5-di-tert-butyl-1,2-semiquinone) have been determined by inelastic neutron scattering (INS), magnetometry, and CASSCF-SO ab initio calculations. A related complex with a diamagnetic ligand, [ErTp₂trop] (Er-trop; tropH = tropolone), has been used as a model for the crystal field splitting in the absence of coupling. Mag

SUBMITTER: Dunstan MA 

PROVIDER: S-EPMC10952085 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature