Characterization of Uranyl Coordinated by Equatorial Oxygen: Oxo in UO3 versus Oxyl in UO3+

Renault, Eric; Jian, Jiwen; Maurice, Rémi; van Stipdonk, Michael J.; Tatosian, Irena J.; Bubas, Amanda R.; Martens, Jonathan; Berden, Giel; Oomens, Jos; Gibson, John K.

doi:10.1021/acs.jpca.1c03818

Characterization of Uranyl Coordinated by Equatorial Oxygen: Oxo in UO₃ versus Oxyl in UO₃⁺

Journal Article · Thu Jun 17 00:00:00 EDT 2021 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.1c03818· OSTI ID:1840948

Renault, Eric ^[1]; Jian, Jiwen ^[2]; Maurice, Rémi ^[1]; ^[3]; Tatosian, Irena J. ^[3]; Bubas, Amanda R. ^[3]; ^[4]; ^[4]; Oomens, Jos ^[5]; ^[2]

Univ. de Nantes (France)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Duquesne Univ., Pittsburgh, PA (United States)
Radboud Univ. Nijmegen (The Netherlands)
Radboud Univ. Nijmegen (The Netherlands); Univ. of Amsterdam (Netherlands)

Uranium trioxide, UO₃, has a T-shaped structure with bent uranyl, UO₂²⁺, coordinated by an equatorial oxo, O^2–. The structure of cation UO₃⁺ is similar but with an equatorial oxyl, O^•–. Neutral and cationic uranium trioxide coordinated by nitrates were characterized by collision induced dissociation (CID), infrared multiple-photon dissociation (IRMPD) spectroscopy, and density functional theory. CID of uranyl nitrate, [UO₂(NO₃)₃]^– (complex A1), eliminates NO₂ to produce nitrate-coordinated UO₃⁺, [UO₂(O^•)(NO₃)₂]– (B1), which ejects NO₃ to yield UO₃ in [UO₂(O)(NO₃)]^– (C1). Finally, C1 associates with H₂O to afford uranyl hydroxide in [UO₂(OH)₂(NO₃)]^– (D1). IRMPD of B1, C1, and D1 confirms uranyl equatorially coordinated by nitrate(s) along with the following ligands: (B1) radical oxyl O^•–; (C1) oxo O^2–; and (D1) two hydroxyls, OH^–. As the nitrates are bidentate, the equatorial coordination is six in A1, five in B1, four in D1, and three in C1. Ligand congestion in low-coordinate C1 suggests orbital-directed bonding. Hydrolysis of the equatorial oxo in C1 epitomizes the inverse trans influence in UO₃, which is uranyl with inert axial oxos and a reactive equatorial oxo. The uranyl ν₃ IR frequencies indicate the following donor ordering: O^2–[best donor] >> O^•– > OH^– > NO₃^–.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1840948

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 25 Vol. 125; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Characterization of Uranyl Coordinated by Equatorial Oxygen: Oxo in UO3 versus Oxyl in UO3+

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Characterization of Uranyl Coordinated by Equatorial Oxygen: Oxo in UO₃ versus Oxyl in UO₃⁺