Journal article
Experimental and Computational Study of a New Wheel-Shaped {[W5O21](3)[((UO2)-O-VI)(2)(mu-O-2)](3)}(30-) Polyoxometalate
Inorganic chemistry, Vol.51(16), pp.8784-8790
08/20/2012
DOI: 10.1021/ic3005536
PMID: 22857707
Abstract
A new wheel-shaped polyoxometalate {[W5O21](3)[((UO2)-O-VI)(2)(mu-O-2)](3)}(30-) has been synthesized and structurally characterized. The calculated electrostatic potential reveals the protonation of several mu-oxo bridges reducing the polyoxometalate total charge. A protonated structure computed at the density functional level of theory (DFT) is in good agreement with the experimental fit. This species presents a classical polyoxometalate electronic structure with well-defined metal and oxo bands belonging to its U/W and oxo/peroxo constituents, respectively. Furthermore, fragment calculations indicate that the electronic structures of the uranyl-peroxide and polyoxotugstate fragments are little affected by the nanowheel assembly.
Details
- Title: Subtitle
- Experimental and Computational Study of a New Wheel-Shaped {[W5O21](3)[((UO2)-O-VI)(2)(mu-O-2)](3)}(30-) Polyoxometalate
- Creators
- Pere Miro - University of MinnesotaJie Ling - University of Notre DameJie Qiu - University of Notre DamePeter C. Burns - University of Notre DameLaura Gagliardi - University of MinnesotaChristopher J. Cramer - University of Minnesota
- Resource Type
- Journal article
- Publication Details
- Inorganic chemistry, Vol.51(16), pp.8784-8790
- Publisher
- Amer Chemical Soc
- DOI
- 10.1021/ic3005536
- PMID
- 22857707
- ISSN
- 0020-1669
- eISSN
- 1520-510X
- Number of pages
- 7
- Grant note
- DE-SC0001089 / U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; United States Department of Energy (DOE) Materials Science of Actinides Center, an Energy Frontier Research Center
- Language
- English
- Date published
- 08/20/2012
- Academic Unit
- Chemistry
- Record Identifier
- 9984618641702771
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