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

Abstract

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:
Research Org.:
Univ. of Toledo, Toledo, OH (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1343170
Alternate Identifier(s):
OSTI ID: 1345214; OSTI ID: 1379738
Grant/Contract Number:  
SC0012403; AC02-05CH11231
Resource Type:
Journal Article: 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)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Gianopoulos, Christopher G., Zhurov, Vladimir V., Minasian, Stefan G., Batista, Enrique R., Jelsch, Christian, and Pinkerton, A. Alan. Bonding in uranium(V) hexafluoride based on the experimental electron density distribution measured at 20 K. United States: N. p., 2017. Web. doi:10.1021/acs.inorgchem.6b02971.
Gianopoulos, Christopher G., Zhurov, Vladimir V., Minasian, Stefan G., Batista, Enrique R., Jelsch, Christian, & Pinkerton, A. Alan. Bonding in uranium(V) hexafluoride based on the experimental electron density distribution measured at 20 K. United States. doi:10.1021/acs.inorgchem.6b02971.
Gianopoulos, Christopher G., Zhurov, Vladimir V., Minasian, Stefan G., Batista, Enrique R., Jelsch, Christian, and Pinkerton, A. Alan. Mon . "Bonding in uranium(V) hexafluoride based on the experimental electron density distribution measured at 20 K". United States. doi:10.1021/acs.inorgchem.6b02971.
@article{osti_1343170,
title = {Bonding in uranium(V) hexafluoride based on the experimental electron density distribution measured at 20 K},
author = {Gianopoulos, Christopher G. and Zhurov, Vladimir V. and Minasian, Stefan G. and Batista, Enrique R. and Jelsch, Christian and Pinkerton, A. Alan},
abstractNote = {The electron density distribution of [PPh4][UF6] 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.},
doi = {10.1021/acs.inorgchem.6b02971},
journal = {Inorganic Chemistry},
issn = {0020-1669},
number = 4,
volume = 56,
place = {United States},
year = {2017},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1021/acs.inorgchem.6b02971

Citation Metrics:
Cited by: 4 works
Citation information provided by
Web of Science

Figures / Tables:

Table 1 Table 1: Experimental Details

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Works referencing / citing this record:

CCDC 1547321: Experimental Crystal Structure Determination: VASDEB : tetraphenyl phosphonium hexafluoro-uranium
dataset, May 2017

  • Gianopoulos, Christopher; Zhurov, Vladimir; Minasian, Stefan
  • Cambridge Structural Database (CSD)
  • DOI: 10.5517/ccdc.csd.cc1ny3l9

    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.