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Title: Bonding in Uranium(V) Hexafluoride Based on the Experimental Electron Density Distribution Measured at 20 K

Journal Article · · Inorganic Chemistry
 [1];  [1]; ORCiD logo [2];  [3];  [4]; ORCiD logo [1]
  1. Department of Chemistry, School of Green Chemistry and Engineering, The University of Toledo, Toledo, Ohio 43606, United States
  2. Lawrence Berkeley National Laboratory (LBNL), Berkeley, California 94720, United States
  3. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States
  4. CRM2, CNRS, Institute Jean Barriol, Université de Lorraine, Vandoeuvre les Nancy Cedex 54000, France
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© 2017 American Chemical Society. The electron density distribution of [PPh 4 ][UF 6 ] was obtained from high-resolution X-ray diffraction data measured at 20 K. The electron density was modeled with an augmented Hansen-Coppens multipolar formalism. Topological analysis reveals that the U-F bond is of incipient covalent nature. Theoretical calculations add further support to the bonding description gleaned from the experimental model. The impact of the uranium anomalous dispersion terms on the refinement is also discussed.

Research Organization:
Univ. of Toledo, Toledo, OH (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231; SC0012403
OSTI ID:
1343170
Alternate ID(s):
OSTI ID: 1345214; OSTI ID: 1379738
Journal Information:
Inorganic Chemistry, Journal Name: Inorganic Chemistry Vol. 56 Journal Issue: 4; ISSN 0020-1669
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 19 works
Citation information provided by
Web of Science

Cited By (6)

CCDC 1547321: Experimental Crystal Structure Determination: VASDEB : tetraphenyl phosphonium hexafluoro-uranium dataset May 2017
[UF 6 ] 2− : A Molecular Hexafluorido Actinide(IV) Complex with Compensating Spin and Orbital Magnetic Moments journal August 2019
Organosoluble tetravalent actinide di- and trifluorides journal January 2018
[UF 6 ] 2− : A Molecular Hexafluorido Actinide(IV) Complex with Compensating Spin and Orbital Magnetic Moments journal August 2019
Direct conversion of uranium dioxide UO 2 to uranium tetrafluoride UF 4 using the fluorinated ionic liquid [Bmim][PF 6 ] journal January 2020
Decomposition of d- and f-Shell Contributions to Uranium Bonding from the Quantum Theory of Atoms in Molecules: Application to Uranium and Uranyl Halides journal August 2018

Linked Research (1)

Figures / Tables (3)

Table 1(p. 1)table Table 1
Figure 1(p. 2)figure Figure 1
Figure 2(p. 2)figure Figure 2

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY