Destruction of the Uranyl Moiety in a U(V) “Cation–Cation” Interaction

Hu, Shu-Xian; Jian, Jiwen; Li, Jun; Gibson, John K.

doi:10.1021/acs.inorgchem.9b01265

Destruction of the Uranyl Moiety in a U(V) “Cation–Cation” Interaction

Journal Article · Thu Jul 18 00:00:00 EDT 2019 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.9b01265· OSTI ID:1631606

Hu, Shu-Xian ^[1]; Jian, Jiwen ^[2]; Li, Jun ^[3]; ^[2]

Beijing Computational Science Research Center (China); Tsinghua Univ., Beijing (China)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Tsinghua Univ., Beijing (China); Southern Univ. of Science and Technology, Shenzhen (China)

A gas-phase uranyl peroxide dimer supported by three 12-crown-4 ether (12C4) ligands, [(UO₂)₂(O₂)(12C4)₃)]²⁺ (A), was prepared by electrospray ionization. Density functional theory (DFT) indicates a structure with two terminal 12C4 and the third 12C4 bridging the uranium centers. Collision induced dissociation (CID) of A resulted in elimination of the bridging 12C4 to yield a uranyl peroxide dimer with two terminal donor ligands, [(12C4)(UO₂)(O₂)(UO₂)(12C4)]²⁺ (B). Remarkably, CID of B resulted in elimination of the bridging peroxide concomitant with reduction of U(VI) to U(V) in C, [(12C4)(UO₂)(UO₂)(12C4)]²⁺. DFT studies indicate that in C there is direct interaction between the two UO2+ species, which can thus be considered as a so-called cation-cation interaction (CCI). This formal CCI, induced by tetradentate 12C4 ligands, corresponds to destruction of the linear uranyl moieties and creation of bridging U-O-U oxo-bonds. Finally, on the basis of the structural rearrangement to achieve the structurally extreme CCI interaction, it is predicted also to be accessible for PaO₂⁺ but is less feasible for transuranic actinyls.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Actinide Science & Technology (CAST); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: NASF; National Natural Science Foundation of China (NNSFC); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; SC0016568

OSTI ID:: 1631606

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 15 Vol. 58; ISSN 0020-1669; ISSN 1520-510X

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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