ArticleJournal of the American Chemical Society2024
Charting Regions of Cobalt's Chemical Space with Maximally Large Magnetic Anisotropy: A Computational High-Throughput Study.
Article in Journal of the American Chemical Society, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Raman relaxation in Yb(iii) molecular qubits: non-trivial correlations between spin-phonon coupling and molecular structure.Chemical science · 2026Article
- Entropy-Driven Ligand Exchange in a Rotationally Flexible Dinuclear Fe(II)-Fe(II) Complex.Inorganic chemistry · 2026Article
- Experimental determination of the magnetic anisotropy in five-coordinated Co(ii) field-induced single molecule magnets.Chemical science · 2025Article
- Article
- The Spin-Phonon Relaxation Mechanism of Single-Molecule Magnets in the Presence of Strong Exchange Coupling.ACS central science · 2025Article
- Role of Electron Correlation beyond the Active Space in Achieving Quantitative Predictions of Spin-Phonon Relaxation.Journal of chemical theory and computation · 2025Article
- Quantifying Magnetic Anisotropy of Series of Five-Coordinate CoAdvanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- A machine-learning framework for accelerating spin-lattice relaxation simulations.npj computational materials · 2025Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Magnetic anisotropy slows down magnetic relaxation and plays a prominent role in the design of permanent magnets. Coordination compounds of Co(II) in particular exhibit large magnetic anisotropy in the presence of low-coordination environments and have been used as single-molecule magnet prototypes. However, only a limited sampling of cobalt's vast chemical space has been performed, potentially obscuring alternative chemical routes toward large magnetic anisotropy. Here we perform a computational high-throughput exploration of Co(II)'s chemical space in search of new single-molecule magnets. We automatically assemble a diverse set of ∼15,000 novel complexes of Co(II) and fully characterize them with multireference ab initio methods. More than 100 compounds exhibit magnetic anisotropy comparable to or larger than leading known compounds. The analysis of these results shows that compounds with record-breaking magnetic anisotropy can also be achieved with coordination four or higher, going beyond the established paradigm of two-coordinated linear complexes.
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