A Dinuclear Uranium Complex [{UO2F2(NH3)}2(μ-F)2]2− from Reaction of TlF and UO2F2 in Liquid Anhydrous Ammonia and Fluoride Ion Affinities for Some Uranyl(VI) Species [UO2Fx]2−x and [UO2Fx(NH3)5−x]2−x

Tim Graubner; Antti J. Karttunen; Florian Kraus

doi:10.1002/ejic.202300387

A Dinuclear Uranium Complex [{UO₂F₂(NH₃)}₂(μ-F)₂]²⁻ from Reaction of TlF and UO₂F₂ in Liquid Anhydrous Ammonia and Fluoride Ion Affinities for Some Uranyl(VI) Species [UO₂F_x]^2−x and [UO₂F_x(NH₃)_5−x]^2−x

Tim Graubner, Antti J. Karttunen, Florian Kraus^*

^*Corresponding author for this work

University of Marburg

Research output: Contribution to journal › Article › Scientific › peer-review

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Abstract

UO₂F₂ abstracts F⁻ anions from TlF in liquid ammonia solution and the compound [Tl₂(NH₃)₆][{UO₂F₂(NH₃)}₂(μ-F)₂] is formed. The compound has been characterized by single crystal X-ray diffraction, Raman spectroscopy and quantum-chemical calculations for the solid state. Quantum-chemical investigation of the [{UO₂F₂(NH₃)}₂(μ-F)₂]²⁻ anion showed that the U−(μ-F)−U σ-3c-4e-bond is essentially ionic. The [Tl₂(NH₃)₆]²⁺ cation shows a thallophilic Tl⋅⋅⋅Tl interaction. Fluoride ion affinities (FIAs) were calculated for different UO₂²⁺ species [UO₂F_x]^2−x and [UO₂F_x(NH₃)_5−x]^2−x with x=0 to 4.

Original language	English
Article number	e202300387
Number of pages	10
Journal	European Journal of Inorganic Chemistry
Volume	26
Issue number	28
Early online date	1 Aug 2023
DOIs	https://doi.org/10.1002/ejic.202300387
Publication status	Published - 2 Oct 2023
MoE publication type	A1 Journal article-refereed

Keywords

liquid ammonia
quantum-chemical calculations
thallium
Uranium
uranyl fluoride

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CSD 2270898: Experimental Crystal Structure Determination
Graubner, T. (Creator), Karttunen, A. (Creator) & Kraus, F. (Creator), FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, 19 Jun 2023
DOI: 10.25505/fiz.icsd.cc2g71sk
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Graubner, T., Karttunen, A. J., & Kraus, F. (2023). A Dinuclear Uranium Complex [{UO₂F₂(NH₃)}₂(μ-F)₂]²⁻ from Reaction of TlF and UO₂F₂ in Liquid Anhydrous Ammonia and Fluoride Ion Affinities for Some Uranyl(VI) Species [UO₂F_x]^2−x and [UO₂F_x(NH₃)_5−x]^2−x. European Journal of Inorganic Chemistry, 26(28), Article e202300387. https://doi.org/10.1002/ejic.202300387

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title = "A Dinuclear Uranium Complex [{UO2F2(NH3)}2(μ-F)2]2− from Reaction of TlF and UO2F2 in Liquid Anhydrous Ammonia and Fluoride Ion Affinities for Some Uranyl(VI) Species [UO2Fx]2−x and [UO2Fx(NH3)5−x]2−x",

abstract = "UO2F2 abstracts F− anions from TlF in liquid ammonia solution and the compound [Tl2(NH3)6][{UO2F2(NH3)}2(μ-F)2] is formed. The compound has been characterized by single crystal X-ray diffraction, Raman spectroscopy and quantum-chemical calculations for the solid state. Quantum-chemical investigation of the [{UO2F2(NH3)}2(μ-F)2]2− anion showed that the U−(μ-F)−U σ-3c-4e-bond is essentially ionic. The [Tl2(NH3)6]2+ cation shows a thallophilic Tl⋅⋅⋅Tl interaction. Fluoride ion affinities (FIAs) were calculated for different UO22+ species [UO2Fx]2−x and [UO2Fx(NH3)5−x]2−x with x=0 to 4.",

keywords = "liquid ammonia, quantum-chemical calculations, thallium, Uranium, uranyl fluoride",

author = "Tim Graubner and Karttunen, {Antti J.} and Florian Kraus",

note = "Funding Information: T. G. thanks the HPC‐EUROPA3 (INFRAIA‐2016‐1‐730897) for a travel grant and the computing resources provided by CSC, the Finnish IT Center for Science. T. G. thanks A. Barba for conducting some experiments. F. K. thanks the Deutsche Forschungsgemeinschaft, KR3595/13‐1, for funding. Open Access funding enabled and organized by Projekt DEAL. Publisher Copyright: {\textcopyright} 2023 The Authors. European Journal of Inorganic Chemistry published by Wiley-VCH GmbH.",

year = "2023",

month = oct,

day = "2",

doi = "10.1002/ejic.202300387",

language = "English",

volume = "26",

journal = "European Journal of Inorganic Chemistry",

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A Dinuclear Uranium Complex [{UO₂F₂(NH₃)}₂(μ-F)₂]²⁻ from Reaction of TlF and UO₂F₂ in Liquid Anhydrous Ammonia and Fluoride Ion Affinities for Some Uranyl(VI) Species [UO₂F_x]^2−x and [UO₂F_x(NH₃)_5−x]^2−x. / Graubner, Tim; Karttunen, Antti J.; Kraus, Florian.
In: European Journal of Inorganic Chemistry, Vol. 26, No. 28, e202300387, 02.10.2023.

Research output: Contribution to journal › Article › Scientific › peer-review

TY - JOUR

T1 - A Dinuclear Uranium Complex [{UO2F2(NH3)}2(μ-F)2]2− from Reaction of TlF and UO2F2 in Liquid Anhydrous Ammonia and Fluoride Ion Affinities for Some Uranyl(VI) Species [UO2Fx]2−x and [UO2Fx(NH3)5−x]2−x

AU - Graubner, Tim

AU - Karttunen, Antti J.

AU - Kraus, Florian

N1 - Funding Information: T. G. thanks the HPC‐EUROPA3 (INFRAIA‐2016‐1‐730897) for a travel grant and the computing resources provided by CSC, the Finnish IT Center for Science. T. G. thanks A. Barba for conducting some experiments. F. K. thanks the Deutsche Forschungsgemeinschaft, KR3595/13‐1, for funding. Open Access funding enabled and organized by Projekt DEAL. Publisher Copyright: © 2023 The Authors. European Journal of Inorganic Chemistry published by Wiley-VCH GmbH.

PY - 2023/10/2

Y1 - 2023/10/2

N2 - UO2F2 abstracts F− anions from TlF in liquid ammonia solution and the compound [Tl2(NH3)6][{UO2F2(NH3)}2(μ-F)2] is formed. The compound has been characterized by single crystal X-ray diffraction, Raman spectroscopy and quantum-chemical calculations for the solid state. Quantum-chemical investigation of the [{UO2F2(NH3)}2(μ-F)2]2− anion showed that the U−(μ-F)−U σ-3c-4e-bond is essentially ionic. The [Tl2(NH3)6]2+ cation shows a thallophilic Tl⋅⋅⋅Tl interaction. Fluoride ion affinities (FIAs) were calculated for different UO22+ species [UO2Fx]2−x and [UO2Fx(NH3)5−x]2−x with x=0 to 4.

AB - UO2F2 abstracts F− anions from TlF in liquid ammonia solution and the compound [Tl2(NH3)6][{UO2F2(NH3)}2(μ-F)2] is formed. The compound has been characterized by single crystal X-ray diffraction, Raman spectroscopy and quantum-chemical calculations for the solid state. Quantum-chemical investigation of the [{UO2F2(NH3)}2(μ-F)2]2− anion showed that the U−(μ-F)−U σ-3c-4e-bond is essentially ionic. The [Tl2(NH3)6]2+ cation shows a thallophilic Tl⋅⋅⋅Tl interaction. Fluoride ion affinities (FIAs) were calculated for different UO22+ species [UO2Fx]2−x and [UO2Fx(NH3)5−x]2−x with x=0 to 4.

KW - liquid ammonia

KW - quantum-chemical calculations

KW - thallium

KW - Uranium

KW - uranyl fluoride

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DO - 10.1002/ejic.202300387

M3 - Article

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M1 - e202300387

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