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Title: Coordination Characteristics of Uranyl BBP Complexes: Insights from an Electronic Structure Analysis

Journal Article · · ACS Omega
ORCiD logo; ; ; ;  [1]; ;
  1. Department of Applied Science, University of California, Davis, California 95616, United States
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Organic ligand complexes of lanthanide/actinide ions have been studied extensively for applications in nuclear fuel storage and recycling. Several complexes of 2,6-bis(2-benzimidazyl)pyridine (H2BBP) featuring the uranyl moiety have been reported recently, and the present study investigates the coordination characteristics of these complexes using density functional theory-based electronic structure analysis. In particular, with the aid of several computational models, the nonplanar equatorial coordination about uranyl, observed in some of the compounds, is studied and its origin traced to steric effects.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1347807
Alternate ID(s):
OSTI ID: 1352063; OSTI ID: 1435081
Journal Information:
ACS Omega, Journal Name: ACS Omega Vol. 2 Journal Issue: 3; ISSN 2470-1343
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 4 works
Citation information provided by
Web of Science

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
coordination chemistry (organomet.)
molecular structure