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Donor radii in rare-earth complexes
Título : | Donor radii in rare-earth complexes |
Autor : | Harriswangler, Charlene Frías Martínez, Juan Carlos Albelda, M. Teresa Valencia, Laura García-España, Enrique Esteban Gómez, David Platas Iglesias, Carlos |
Materias: | Metal; Metals; Química; Chemistry |
Editorial : | American Chemical Society |
Citación : | Harriswangler, C., Frías, J. C., Albelda, M. T., Valencia, L., García-España, E., Esteban-Gómez, D. & Platas-Iglesias, C. (2023). Donor radii in rare-earth complexes. Inorganic Chemistry, vol. 62, i. 41 (02 oct.), pp. 17030–17040. DOI: https://doi.org/10.1021/acs.inorgchem.3c03126 |
Resumen : | We present a set of donor radii for the rare-earth cations obtained from the analysis of structural data available in the Cambridge Structural Database (CSD). Theoretical calculations using density functional theory (DFT) and wave function approaches (NEVPT2) demonstrate that the Ln-donor distances can be broken down into contributions of the cation and the donor atom, with the minimum in electron density (ρ) that defines the position of (3,–1) critical points corresponding well with Shannon’s crystal radii (CR). Subsequent linear fits of the experimental bond distances for all rare earth cations (except Pm3+) afforded donor radii (rD) that allow for the prediction of Ln-donor distances regardless of the nature of the rare-earth cation and its oxidation state. This set of donor radii can be used to rationalize structural data and identify particularly weak or strong interactions, which has important implications in the understanding of the stability and reactivity of complexes of these metal ions. A few cases of incorrect atom assignments in X-ray structures were also identified using the derived rD values. |
URI : | http://hdl.handle.net/10637/14861 |
Derechos: | Open Access http://creativecommons.org/licenses/by/4.0/deed.es |
ISSN : | 0020-1669 1520-510X (Electrónico) |
Fecha de publicación : | 2-oct-2023 |
Centro : | Universidad Cardenal Herrera-CEU |
Aparece en las colecciones: | Dpto. Ciencias Biomédicas |
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