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Updated: Mar 4, 2026
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Author Spotlight: Accelerating Discovery in Microporous Material Chemistry
Published on: October 6, 2023
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SIMDAVIS 1.2: phosphonates are outstanding SIM ligands. Crown ethers are not
Walter Cañón-Mancisidor1,2, Christopher González Ponce1, Lorena E Rosaleny3
1University Bernardo O`Higgins (UBO), Faculty of Engineering, Sciences and Technology, School of Engineering, Santiago, Chile. walter.canon@ubo.cl.
Dalton Transactions (Cambridge, England : 2003)
|May 28, 2025
Summary
SIMDAVIS 1.2 enhances understanding of lanthanide single-ion magnets (Ln-SIMs) by analyzing ligand effects. Phosphonate ligands show superior performance, improving magnetic stability and memory in Ln-SIMs.
Area of Science:
- Materials Science
- Magnetism
- Computational Chemistry
Background:
- Lanthanide-based single-ion magnets (Ln-SIMs) are crucial for advanced magnetic applications.
- Ligand design significantly impacts the magnetic properties and performance of Ln-SIMs.
- Existing datasets and analysis tools require updates to reflect recent advancements.
Purpose of the Study:
- To present SIMDAVIS 1.2, an updated dataset and analysis tool for Ln-SIMs.
- To investigate the influence of various ligands on the magnetic properties of Ln-SIMs.
- To highlight the superior performance of phosphonate-based ligands.
Main Methods:
- Compilation and curation of over 10,000 data points from >400 publications into the SIMDAVIS 1.2 dataset.
- Development of a user-friendly online dashboard for data accessibility and analysis.
- Redefinition of ligand classifications, introducing phosphonate-based ligands as a distinct family.
- Comparative analysis of ligand performance, focusing on magnetic stability, memory, and hysteresis.
Main Results:
- SIMDAVIS 1.2 provides comprehensive data on Ln-SIM chemical and physical properties.
- Phosphonate-based ligands demonstrate superior performance compared to alternatives like crown ethers.
- Phosphonates' pentagonal bipyramidal geometries enhance magnetic stability by minimizing vibrational interactions.
- Phosphonate ligands exhibit magnetic memory and hysteresis comparable to advanced sandwich structures.
Conclusions:
- Rational ligand selection is critical for optimizing Ln-SIM design.
- Data-driven approaches are essential for efficient development of effective Ln-SIMs.
- Phosphonate ligands represent a promising class for future Ln-SIM development.
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