Donor radii in rare-earth complexes
dc.centro | Universidad Cardenal Herrera-CEU | |
dc.contributor.author | Harriswangler, Charlene | |
dc.contributor.author | Frías Martínez, Juan Carlos | |
dc.contributor.author | Albelda, M. Teresa | |
dc.contributor.author | Valencia, Laura | |
dc.contributor.author | García-España, Enrique | |
dc.contributor.author | Esteban Gómez, David | |
dc.contributor.author | Platas Iglesias, Carlos | |
dc.contributor.other | UCH. Departamento de Ciencias Biomédicas | |
dc.date.accessioned | 2024-01-12T19:12:41Z | |
dc.date.available | 2024-01-12T19:12:41Z | |
dc.date.issued | 2023-10-02 | |
dc.description.abstract | 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. | es_ES |
dc.identifier.citation | 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 | es_ES |
dc.identifier.issn | 0020-1669 | |
dc.identifier.issn | 1520-510X (Electrónico) | |
dc.identifier.uri | http://hdl.handle.net/10637/14861 | |
dc.language.iso | en | es_ES |
dc.publisher | American Chemical Society | es_ES |
dc.relation | Este artículo de investigación ha sido financiado por el Ministerio de Ciencia e Innovación del Gobierno de España, por la National Research Agency y fondos FEDER de la EU (PID2019-104626GB-I00, PID2019- 110751RB-I00 y RED2022-134091-T), por la Xunta de Galicia (ED431B 2020/52) y por la Conselleria de Innovación, Universidades, Ciencia y Sociedad Digital de la Generalitat Valenciana (PROMETEO CIPROM/2021/030). También ha sido financiado por una COST Action (CA18202) de la NECTAR (Network for Equilibria and Chemical Thermodynamics Advanced Research) apoyada por la COST (European Cooperation in Science and Technology). Charlene Harriswangler ha recibido un contrato doctoral por parte del Ministerio de Ciencia e Innovación del Gobierno de España (PRE2020-092888). | |
dc.relation | UCH. Financiación Europea | |
dc.relation | UCH. Financiación Nacional | |
dc.relation | UCH. Financiación Autonómica | |
dc.relation.ispartof | Inorganic Chemistry, vol. 62, i. 41 (02 oct.) | |
dc.relation.projectID | PID2019-104626GB-I00 | |
dc.relation.projectID | PID2019-110751RB-I00 | |
dc.relation.projectID | RED2022-134091-T | |
dc.relation.projectID | ED431B 2020/52 | |
dc.relation.projectID | PROMETEO CIPROM/2021/030 | |
dc.relation.projectID | PRE2020-092888 | |
dc.rights | open access | |
dc.rights.cc | https://creativecommons.org/licenses/by-nc-nd/4.0/deed.es | |
dc.subject | Metal | |
dc.subject | Metals | |
dc.subject | Química | |
dc.subject | Chemistry | |
dc.title | Donor radii in rare-earth complexes | es_ES |
dc.type | Artículo | es_ES |
dspace.entity.type | Publication | es |
relation.isAuthorOfPublication | abdd739c-3649-49e4-810c-d861fe997b9e | |
relation.isAuthorOfPublication.latestForDiscovery | abdd739c-3649-49e4-810c-d861fe997b9e |
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