Bonding in Uranium(V) Hexafluoride Based on the Experimental Electron Density Distribution Measured at 20 K.
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.
Department of Chemistry, School of Green Chemistry and Engineering, The University of Toledo , Toledo, Ohio 43606, United States.
Christopher G
CG
Gianopoulos
Department of Chemistry, School of Green Chemistry and Engineering, The University of Toledo , Toledo, Ohio 43606, United States.
Vladimir V
VV
Zhurov
Lawrence Berkeley National Laboratory (LBNL) , Berkeley, California 94720, United States.
Stefan G
http://orcid.org/0000-0003-1346-7497
SG
Minasian
Theoretical Division, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
Enrique R
ER
Batista
CRM2, CNRS, Institute Jean Barriol, Université de Lorraine , Vandoeuvre les Nancy Cedex 54000, France.
Christian
C
Jelsch
Department of Chemistry, School of Green Chemistry and Engineering, The University of Toledo , Toledo, Ohio 43606, United States.
A Alan
http://orcid.org/0000-0002-2239-1992
AA
Pinkerton