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  Dispersion Forces Drive the Formation of Uranium–Alkane Adducts

Jung, J., Löffler, S. T., Langmann, J., Heinemann, F. W., Bill, E., Bistoni, G., et al. (2020). Dispersion Forces Drive the Formation of Uranium–Alkane Adducts. Journal of the American Chemical Society, 142(4), 1864-1870. doi:10.1021/jacs.9b10620.

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 Creators:
Jung, Julie1, 2, Author           
Löffler, Sascha T.3, Author
Langmann, Jan4, Author
Heinemann, Frank W.3, Author
Bill, Eckhard5, Author           
Bistoni, Giovanni6, Author           
Scherer, Wolfgang4, Author
Atanasov, Mihail7, 8, Author           
Meyer, Karsten3, Author
Neese, Frank1, Author           
Affiliations:
1Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              
2Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States, ou_persistent22              
3Inorganic Chemistry, Department of Chemistry and Pharmacy, Friedrich-Alexander-University Erlangen-Nürnberg (FAU), Egerlandstrasse 1, 91058 Erlangen, Germany, ou_persistent22              
4Lehrstuhl für Chemische Physik und Materialwissenschaften, Institut für Physik, Universität Augsburg, Universitätsstraße 1, 86159 Augsburg, Germany, ou_persistent22              
5Research Department DeBeer, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023871              
6Research Group Bistoni, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541703              
7Research Group Atanasov, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541704              
8Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Akad. Georgi Bontchev Street 11, 1113 Sofia, Bulgaria, ou_persistent22              

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 Abstract: Single-crystal cryogenic X-ray diffraction at 6 K, electron paramagnetic resonance spectroscopy, and correlated electronic structure calculations are combined to shed light on the nature of the metal–tris(aryloxide) and η2–H, C metal–alkane interactions in the [((t·BuArO)3tacn)UIII(Mecy-C6)]·(Mecy-C6) adduct. An analysis of the ligand field experienced by the uranium center using ab initio ligand field theory in combination with the angular overlap model yields rather unusual U–OArO and U–Ntacn bonding parameters for the metal–tris(aryloxide) interaction. These parameters are incompatible with the concept of σ and π metal–ligand overlap. For that reason, it is deduced that metal–ligand bonding in the [((t·BuArO)3tacn)UIII] moiety is predominantly ionic. The bonding interaction within the [((t·BuArO)tacn)UIII] moiety is shown to be dispersive in nature and essentially supported by the upper-rim tBu groups of the (t·BuArO)3tacn3– ligand. Our findings indicate that the axial alkane molecule is held in place by the guest–host effect rather than direct metal–alkane ionic or covalent interactions.

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Language(s): eng - English
 Dates: 2019-10-022019-12-292020-01-29
 Publication Status: Published in print
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/jacs.9b10620
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Title: Journal of the American Chemical Society
  Other : J. Am. Chem. Soc.
  Abbreviation : JACS
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 142 (4) Sequence Number: - Start / End Page: 1864 - 1870 Identifier: ISSN: 0002-7863
CoNE: https://pure.mpg.de/cone/journals/resource/954925376870