AI Article Synopsis
- The first confacial pentaoctahedron was created using a dinucleating nonadentate ligand, featuring transition metal ions Zn and Fe.
- The structure allows for short metal distance interactions, specifically 2.83 Å for Zn ⋅⋅⋅Fe and 2.72 Å for Fe ⋅⋅⋅Fe, influencing magnetic properties.
- The study utilized advanced computational methods to model the magnetic behavior, revealing significant negative zero-field splittings and weak ferromagnetic interactions due to a specific bridging angle in the metal configuration.
Article Abstract
The first confacial pentaoctahedron comprised of transition metal ions namely Zn Fe Fe Fe Zn has been synthesized by using a dinucleating nonadentate ligand. The face-sharing bridging mode enforces short Zn ⋅⋅⋅Fe and Fe ⋅⋅⋅Fe distances of 2.83 and 2.72 Å, respectively. Ab-initio CASSCF/NEVPT2 calculations provide significant negative zero-field splittings for Fe and Fe with |D |>|D | with the main component along the C axis. Hence, a spin-Hamiltonian comprised of anisotropic exchange, zero-field, and Zeeman term was employed. This allowed by following the boundary conditions from the theoretical results the simulation in a theory-guided parameter determination with J =+0.37, J =-0.32, D =-1.21, E =-0.24, D =-0.35, and E =-0.01 cm supported by simulations of high-field magnetic Mössbauer spectra recorded at 2 K. The weak but ferromagnetic Fe Fe interaction arises from the small bridging angle of 84.8° being at the switch from anti- to ferromagnetic for the face-sharing bridging mode.
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Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8596665 | PMC |
| http://dx.doi.org/10.1002/chem.202102572 | DOI Listing |
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