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Title: Electronic structure and characterization of a uranyl di-15-crown-5 complex with an unprecedented sandwich structure

Journal Article · · ChemComm
DOI:https://doi.org/10.1039/c6cc07205d· OSTI ID:1461101
 [1];  [2];  [1];  [3];  [4];  [4];  [4];  [5]; ORCiD logo [1]
  1. Tsinghua Univ., Beijing (China). Dept. of Chemistry. Key Lab. of Organic Optoelectronics & Molecular Engineering of Ministry of Education
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
  3. Duquesne Univ., Pittsburgh, PA (United States). Dept. of Chemistry and Biochemistry
  4. Radboud Univ., Nijmegen (Netherlands). Inst. for Molecules and Materials. FELIX Lab.
  5. Radboud Univ., Nijmegen (Netherlands). Inst. for Molecules and Materials. FELIX Lab.; Univ. of Amsterdam (Netherlands). Van't Hoff Inst. for Molecular Sciences
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Understanding of the nature and extent of chemical bonding in uranyl coordination complexes is crucial for the design of new ligands for nuclear waste separation, uranium extraction from seawater, and other applications. We report in this paper the synthesis, infrared spectroscopic characterization, and quantum chemical studies of a molecular uranyl–di-15-crown-5 complex. The structure and bonding of this unique complex featuring a distinctive 6-fold coplanar coordination staggered sandwich structure and an unusual non-perpendicular orientation of the uranyl moiety are evaluated using density functional theory and chemical bonding analyses. Finally, the results provide fundamental understanding of the coordination interaction of uranyl with oxygen-donor ligands.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC); Netherlands Organisation for Scientific Research (NWO)
Grant/Contract Number:
AC02-05CH11231; 21433005; 91426302; 21590792; 724.011.002
OSTI ID:
1461101
Journal Information:
ChemComm, Vol. 52, Issue 86; ISSN 1359-7345
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 17 works
Citation information provided by
Web of Science

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Cited By (2)

Complexation of U(VI) with diphenyldithiophosphinic acid: spectroscopy, structure and DFT calculations journal April 2018
Theoretical studies on the oxidation states and electronic structures of actinide-borides: AnB 12 (An = Th–Cm) clusters journal January 2018

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY