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Issue 3, 2019
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Theoretical investigation of U(I) arene complexes: is the elusive monovalent oxidation state accessible?

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Abstract

Commonly accepted uranium oxidation states in molecular complexes are III+ to VI+. Recently, this has been extended experimentally by the synthesis of seminal U(II) complexes, Y·[U(Cp′)3] and Y·[URE] (Y = K+(2.2.2-cryptand), Cp′ = C5H4SiMe3, H3RE = (Ad,MeArOH)3mesitylene and Ad = adamantyl). Relativistic density functional theory has been applied to explore whether the uranium oxidation state (+I) is possibly accessible. Calculations show that the U(I) complex of a heterocalix[4]arene (H2L) is energetically stable. It features a 5f5-dominated electronic configuration, four δ(U–Ar)-bond orbitals and a moderate UII/UI reduction potential. Its stability and structural/bonding/energetic properties were corroborated by comparisons with theoretically designed complexes [UI(Cp′)3]2− and [UIRE]2−.

Graphical abstract: Theoretical investigation of U(i) arene complexes: is the elusive monovalent oxidation state accessible?

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Publication details

The article was received on 28 Sep 2018, accepted on 12 Dec 2018 and first published on 13 Dec 2018


Article type: Paper
DOI: 10.1039/C8NJ04722G
Citation: New J. Chem., 2019,43, 1469-1477

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    Theoretical investigation of U(I) arene complexes: is the elusive monovalent oxidation state accessible?

    J. Tian, M. Zheng, L. Li, G. Schreckenbach, Y. Guo and Q. Pan, New J. Chem., 2019, 43, 1469
    DOI: 10.1039/C8NJ04722G

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