Validation of Ab-Initio-Predicted Magnetic Anisotropies and Magneto-structural Correlations in Linear Hetero-trinuclear Dy^III -Ni^II ₂ Compounds.

ABSTRACT: Reported are single crystal SQUID and single crystal high-frequency/high-field EPR data of a trinuclear complex with a rare six-coordinate coordination sphere of a Dy^III center coupled to two terminal six-coordinate Ni^II ions. The analysis of the single crystal spectroscopic parameters allows for an accurate description of the ground state wavefunction. The experimental analysis is supplemented by the analysis of the paramagnetic NMR spectra, allowing for a thorough description of the Dy^III center. The experimental data are interpreted on the basis of an ab initio ligand field analysis, and the computed parameters are in good agreement with the experimental observations. This supports the quality of the theoretical approach based on a pseudo-spin Hamiltonia

SUBMITTER: Comba P 

PROVIDER: S-EPMC8359843 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature