ArticleInorganic chemistry2025
Transferability of Ligand Field Parameters in a Family of 3d-4f M
Article in Inorganic chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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10 authors.
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Abstract
Lanthanide-based single-molecule magnets are attractive candidates for applications in quantum information processing or data storage. The low symmetry ligand field environment often encountered in these complexes, combined with a sparsity of information in the common magnetic susceptibility and magnetization data recorded on powder samples, leads to massive overparametrization. This limits the application of ligand field models, such as the point charge or angular overlap models, for describing the data. In this work, the radical approach is taken to consider these models as black boxes, whereby they suspend their chemical or physical significance. Instead, the transferability of parameters across a series of structurally related compounds is enforced to achieve a reduced parametrization. This methodology is applied to four members of the isostructural series of [M
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