Rare-Earth Metal(II) Aryloxides: Structure, Synthesis, and EPR Spectroscopy of [K(2.2.2-cryptand)][Sc(OC6H2tBu2-2,6-Me-4)3]

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dc.contributor.authorMoehring, Samuel A.
dc.contributor.authorPáez-Hernández, Dayánb
dc.contributor.authorArratia-Pérez, Ramiro
dc.contributor.authorZiller, Joseph W.
dc.contributor.authorEvans, William J.
dc.contributor.authorBeltrán-Leiva, María J.
dc.date.accessioned2022-06-17T20:12:46Z
dc.date.available2022-06-17T20:12:46Z
dc.date.issued2018-12
dc.descriptionIndexación Scopuses
dc.description.abstractThe suitability of aryloxide ligands for stabilizing +2 oxidation states of Sc and Y has been examined and EPR evidence indicating the first O-donor complexes of ScII and YII has been obtained, as well as an X-ray crystal structure of a ScII aryloxide complex. The trivalent rare-earth metal aryloxide precursors, Ln(OAr′)3, 1-Ln (Ln=Sc, Y, Gd, Dy, Ho, Er; OAr′=OC6H2tBu2-2,6-Me-4), were synthesized from the corresponding rare-earth metal trichlorides and LiOAr′⋅OEt2. Reduction of THF solutions of 1-Ln with potassium graphite in the presence of 2.2.2-cryptand (crypt) yielded dark-colored solutions, 2-Ln, whose EPR spectra at 77 K are characteristic of the LnII ions: a two-line spectrum (g∥=1.99, g□=1.97, Aave=154 G) for 2-Y and an eight-line spectrum (gave=2.01 and Aave=291 G) for 2-Sc. Solutions of 2-Y decompose within one minute at room temperature, wheras 2-Sc persists up to 40 min at room temperature. 2-Sc was identified by X-ray crystallography as [K(crypt)][Sc(OAr′)3], which has a trigonal-planar arrangement of oxygen-donor atoms around ScII. Analogous reductions of 1-Ln for Ln=Gd, Dy, Ho, and Er also gave dark solutions of limited stability. Theoretical analysis using time-dependent density functional theory (TD-DFT) along with complete active space self-consistent field (CASSCF) methods, and structural analysis with the Guzei ligand solid angle G-parameter method are presented. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheimes
dc.description.urihttps://chemistry-europe-onlinelibrary-wiley-com.recursosbiblioteca.unab.cl/doi/10.1002/chem.201803807
dc.identifier.citationChemistry - A European Journal Volume 24, Issue 68, Pages 18059 - 180675 December 2018es
dc.identifier.doi10.1002/chem.201803807
dc.identifier.issn09476539
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/22902
dc.language.isoenes
dc.publisherWiley-VCH Verlages
dc.subjectCrystal structurees
dc.subjectDensity functional theoryes
dc.subjectElectron spin resonance spectroscopyes
dc.subjectHydrogen bondses
dc.subjectLarge scale systemses
dc.subjectLigandses
dc.subjectRare earth elementses
dc.subjectReductiones
dc.subjectScandiumes
dc.subjectSpectrum analysises
dc.subjectUranium mineses
dc.subjectX ray crystallographyes
dc.titleRare-Earth Metal(II) Aryloxides: Structure, Synthesis, and EPR Spectroscopy of [K(2.2.2-cryptand)][Sc(OC6H2tBu2-2,6-Me-4)3]es
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