Structural and Bonding Analysis in Monomeric Actinide(IV) Oxalate from Th(IV) to Pu(IV): Comparison with the An(IV) Nitrate Series

Tamain, Christelle; Autillo, Matthieu; Guillaumont, Dominique; Guérin, Laetitia; Wilson, Richard E.; Berthon, Claude

doi:10.1021/acs.inorgchem.2c01674

Title: Structural and Bonding Analysis in Monomeric Actinide(IV) Oxalate from Th(IV) to Pu(IV): Comparison with the An(IV) Nitrate Series

Journal Article · Tue Jul 26 00:00:00 EDT 2022 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.2c01674· OSTI ID:1968736

^[1]; Autillo, Matthieu ^[1];

^[1]; Guérin, Laetitia ^[1];

^[2];

^[1]

Alternative Energies and Atomic Energy Commission (CEA) (France); Institut Supérieur D’etudes Comptables ISEC), Aix-en-Provence (France); University of Montpellier, Marcoule (France)
Argonne National Lab. (ANL), Lemont, IL (United States)

In this work, single-crystal X-ray diffraction (SC-XRD) structures and Raman spectra of a series of new isomorphous molecular An(IV)-oxalate compounds (Th, U, Np, and Pu) are reported. These complexes are crystallized with cobalt(III) hexamine ([Co(NH₃)₆]³⁺) as the counter cations, [Co(NH₃)₆]₂[An(C₂O₄)₅]·4H₂O, revealing five bidentate nonbridging oxalate ligands in the first coordination sphere (CN = 10). The nonbridging oxalate is rather uncommon for An(IV)-oxalate systems, which are widely characterized as polymeric compounds. Density functional theory (DFT) calculations were performed to examine the bonding between An(IV) cations and oxalate ligands. For comparison, we also report results obtained for the An(IV)-hexanitrate series, [(C₂H₅)₄N]₂[An(NO₃)₆] (with An = Th, U, Np, Pu, and Ce), which consists of O-donor ligands as well but with a larger coordination number (CN = 12). The bonding analysis confirms that the actinide–oxygen bond is predominantly ionic with a minor increase in covalency from Th to U and slight variations from U to Pu. Further comparison showed that the charge transfer increases slightly when increasing the number of anions in the coordination sphere (C₂O$$_4^{2–}$$: CN = 10; NO$$_3^–$$: CN = 12), but covalent effects as indicated by the amount of internuclear electron density accumulation are small and similar for oxalate and nitrate.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1968736

Journal Information:: Inorganic Chemistry, Vol. 61, Issue 31; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Actinide
Plutonium
Uranium
Thorium
Neptunium
Oxalate
Nitrate
XRD
RAMAN
IR
DFT

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Title: Structural and Bonding Analysis in Monomeric Actinide(IV) Oxalate from Th(IV) to Pu(IV): Comparison with the An(IV) Nitrate Series

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