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Title: Cation templating and electronic structure effects in uranyl cage clusters probed by the isolation of peroxide-bridged uranyl dimers

Journal Article · · Inorganic Chemistry

Research Organization:
Univ. of Notre Dame, IN (United States). Materials Science of Actinides (MSA)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Organization:
Energy Frontier Research Centers (EFRC)
DOE Contract Number:
SC0001089
OSTI ID:
1210532
Journal Information:
Inorganic Chemistry, Vol. 54, Issue 9; Related Information: MSA partners with University of Notre Dame (lead); University of California, Davis; Florida State University; George Washington University; University of Michigan; University of Minnesota; Oak Ridge National Laboratory; Oregon state University; Rensselaer Polytechnic Institute; Savannah River National Laboratory; ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

References (61)

Uranyl peroxide enhanced nuclear fuel corrosion in seawater journal January 2012
Nuclear Fuel in a Reactor Accident journal March 2012
Oxidative leaching of uranium from SIMFUEL using Na2CO3–H2O2 solution journal January 2010
Corrosion of commercial spent nuclear fuel. 1. Formation of studtite and metastudtite journal January 2005
Dissolution of Irradiated Commercial UO 2 Fuels in Ammonium Carbonate and Hydrogen Peroxide journal February 2011
Structures of uranyl peroxide hydrates: a first-principles study of studtite and metastudtite journal January 2012
Ultrafiltration of Uranyl Peroxide Nanoclusters for the Separation of Uranium from Aqueous Solution journal December 2013
Stability of Peroxide-Containing Uranyl Minerals journal November 2003
An EXAFS and HR-XANES study of the uranyl peroxides [UO 22 -O 2 )(H 2 O) 2 ]·nH 2 O (n = 0, 2) and uranyl (oxy)hydroxide [(UO 2 ) 4 O(OH) 6 ]·6H 2 O journal January 2014
Physical Characterization and Reactivity of the Uranyl Peroxide [UO 22 -O 2 )(H 2 O) 2 ]·2H 2 O: Implications for Storage of Spent Nuclear Fuels journal July 2012
Studtite, [(UO 2 )(O 2 )(H 2 O) 2 ](H 2 O) 2 : The first structure of a peroxide mineral journal July 2003
Actinyl Peroxide Nanospheres journal March 2005
A comprehensive comparison of transition-metal and actinyl polyoxometalates journal January 2012
Clusters of Actinides with Oxide, Peroxide, or Hydroxide Bridges journal October 2012
Water-soluble multi-cage super tetrahedral uranyl peroxide phosphate clusters journal January 2014
The crystal and molecular structure of sodium uranyl triperoxide journal January 1968
Tetrapotassium dicarbonatodioxoperoxouranium(VI) 2.5-hydrate, K 4 [U(CO 3 ) 2 O 2 (O 2 )]·2.5H 2 O journal December 2004
Synthesis, crystallographic characterization, and conformational prediction of a structurally unique molecular mixed-ligand U(VI) solid, Na6[UO2(O2)2(OH)2](OH)2·14H2O journal January 2008
Self-Assembly of Alkali-Uranyl-Peroxide Clusters journal September 2010
Uranyl complexes with the pyridine-2,6-dicarboxylato ligand: new dinuclear species with μ-η2,η2-peroxide, μ2-hydroxide or μ2-methoxide bridges journal January 2005
Expanding the Crystal Chemistry of Uranyl Peroxides:  Synthesis and Structures of Di- and Triperoxodioxouranium(VI) Complexes journal April 2007
Uranyl−Peroxide Interactions Favor Nanocluster Self-Assembly journal November 2009
Expanding the Crystal Chemistry of Actinyl Peroxides: μ-η 21 Peroxide Coordination in Trimers of U 6+ Polyhedra journal February 2009
Expanding the Crystal Chemistry of Uranyl Peroxides: Four Hybrid Uranyl-Peroxide Structures Containing EDTA journal October 2014
Expanding the Crystal Chemistry of Actinyl Peroxides:  Open Sheets of Uranyl Polyhedra in Na 5 [(UO 2 ) 3 (O 2 ) 4 (OH) 3 ](H 2 O) 13 journal August 2006
On the Origin of the Cation Templated Self-Assembly of Uranyl-Peroxide Nanoclusters journal December 2010
Understanding the Structure and Formation of Uranyl Peroxide Nanoclusters by Quantum Chemical Calculations journal October 2010
Time-Resolved Assembly of Chiral Uranyl Peroxo Cage Clusters Containing Belts of Polyhedra journal December 2012
Time-Resolved Self-Assembly of a Fullerene-Topology Core–Shell Cluster Containing 68 Uranyl Polyhedra journal January 2012
A short history of SHELX journal December 2007
Generalized Gradient Approximation Made Simple journal October 1996
Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal January 2006
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr journal April 1994
Electronic structure calculations on workstation computers: The program system turbomole journal October 1989
Segmented contraction scheme for small-core actinide pseudopotential basis sets journal March 2004
Auxiliary basis sets to approximate Coulomb potentials journal June 1995
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
  • Eichkorn, Karin; Weigend, Florian; Treutler, Oliver
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4 https://doi.org/10.1007/s002140050244
journal October 1997
A Bond Path:  A Universal Indicator of Bonded Interactions journal September 1998
Synthesis, crystal structure, spectroscopy, and electrochemistry of a uranium complex journal July 2011
Uranyl pyridine-dicarboxylate compounds with clustered water molecules journal June 2006
Nanoscale uranium-based cage clusters inspired by uranium mineralogy journal February 2011
Raspite and studtite: Raman spectra of two unique minerals journal July 2004
Electrochemical surface-enhanced Raman spectroscopy of nanostructures journal January 2008
Raman spectra of dipicolinic acid in crystalline and liquid environments journal February 2005
Raman Spectrum of Hydrogen Peroxide journal March 1931
Synthesis and Raman spectroscopic characterisation of the oxalate mineral wheatleyite Na 2 Cu 2+ (C 2 O 4 ) 2 ·2H 2 O journal July 2008
U6+ Minerals and Inorganic Compounds: Insights into an Expanded Structural Hierarchy of Crystal Structures journal December 2005
Synthesis and crystal structure of [UO2(L)(OH)], (CN3H6)2[(UO2)2CrO4(L)4 · 2H2O and [UO2(H2O)5][(UO2)2Cr2O7(L)4] (where L is picolinate ion) journal February 2014
Structures and luminescent properties of new uranyl-based hybrid materials journal June 2011
Uranyl Peroxide Oxalate Cage and Core–Shell Clusters Containing 50 and 120 Uranyl Ions journal January 2012
Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications journal October 2014
The nature of .pi.-.pi. interactions journal July 1990
Metal–Nitrogen Infrared Stretching Frequencies in Dialkylamido-transition Metal Compounds journal April 1968
[La(UO2)V2O7][(UO2)(VO4)] the first lanthanum uranyl-vanadate with structure built from two types of sheets based upon the uranophane anion-topology journal January 2012
Infrared spectra of some uranyl nitrate complexes journal September 1967
Intercalation of Iodic Acid into the Layered Uranyl Iodate, UO 2 (IO 3 ) 2 (H 2 O) journal January 2007
Synthesis and Spectroscopic Study of a Terbium(III) 2,6-Pyridinedicarboxylate Complex journal February 2010
Infrared Spectra of Metallic Complexes. III. The Infrared Spectra of Metallic Oxalates journal July 1957
Uranyl-Peroxide Nanocapsules: Electronic Structure and Cation Complexation in [(UO 2 ) 20 (μ-O 2 ) 30 ] 20– journal March 2012
Experimental and Computational Study of a New Wheel-Shaped {[W 5 O 21 ] 3 [(U VI O 2 ) 2 (μ-O 2 )] 3 } 30– Polyoxometalate journal August 2012
Elucidating Self-Assembly Mechanisms of Uranyl–Peroxide Capsules from Monomers journal September 2014

Cited By (6)

Structural and computational characterization of a bridging zwitterionic-amidoxime uranyl complex journal January 2019
Synthesis, structural analysis, and supramolecular assembly of a series of in situ generated uranyl–peroxide complexes with functionalized 2,2′-bipyridine and varied carboxylic acid ligands journal January 2018
A General Approach to Access Morphologies of Polyoxometalates in Solution by Using SAXS: An Ab Initio Modeling Protocol journal April 2018
Anchoring flexible uranyl dicarboxylate chains through stacking interactions of ancillary ligands on chiral U( vi ) centres journal January 2016
Dicyanoaurate-based heterobimetallic uranyl coordination polymers journal January 2017
A structural and thermodynamic study of the complexes of U( vi ) with azinecarboxylates journal January 2019