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Title: Bonding in uranium(V) hexafluoride based on the experimental electron density distribution measured at 20 K

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.
Authors:
 [1] ;  [1] ; ORCiD logo [2] ;  [3] ;  [4] ; ORCiD logo [1]
  1. The Univ. of Toledo, Toledo, OH (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  4. Univ. de Lorraine, Vandoeuvre les Nancy Cedex (France)
Publication Date:
Grant/Contract Number:
SC0012403; AC02-05CH11231
Type:
Published Article
Journal Name:
Inorganic Chemistry
Additional Journal Information:
Journal Volume: 56; Journal Issue: 4; Journal ID: ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Research Org:
Univ. of Toledo, Toledo, OH (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1343170
Alternate Identifier(s):
OSTI ID: 1345214