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Miró P, Ling J, Qiu J, et al. Experimental and computational study of a new wheel-shaped {[W5O21]3[(U(VI)O))2(μ-O2)]3}30- polyoxometalate. Inorg Chem. 2012;51(16):8784-90doi: 10.1021/ic3005536.
Miró, P., Ling, J., Qiu, J., Burns, P. C., Gagliardi, L., & Cramer, C. J. (2012). Experimental and computational study of a new wheel-shaped {[W5O21]3[(U(VI)O))2(μ-O2)]3}30- polyoxometalate. Inorganic chemistry, 51(16), 8784-90. https://doi.org/10.1021/ic3005536
Miró, Pere, et al. "Experimental and computational study of a new wheel-shaped {[W5O21]3[(U(VI)O))2(μ-O2)]3}30- polyoxometalate." Inorganic chemistry vol. 51,16 (2012): 8784-90. doi: https://doi.org/10.1021/ic3005536
Miró P, Ling J, Qiu J, Burns PC, Gagliardi L, Cramer CJ. Experimental and computational study of a new wheel-shaped {[W5O21]3[(U(VI)O))2(μ-O2)]3}30- polyoxometalate. Inorg Chem. 2012 Aug 20;51(16):8784-90. doi: 10.1021/ic3005536. Epub 2012 Aug 02. PMID: 22857707.
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Inorg Chem. 2012 Aug 20;51(16):8784-90. doi: 10.1021/ic3005536. Epub 2012 Aug 02.

Experimental and computational study of a new wheel-shaped {[W5O21]3[(U(VI)O))2(μ-O2)]3}30- polyoxometalate.

Inorganic chemistry

Pere Miró, Jie Ling, Jie Qiu, Peter C Burns, Laura Gagliardi, Christopher J Cramer

Affiliations

  1. Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA.

PMID: 22857707 DOI: 10.1021/ic3005536

Abstract

A new wheel-shaped polyoxometalate {[W(5)O(21)](3)[(U(VI)O(2))(2)(μ-O(2))](3)}(30-) has been synthesized and structurally characterized. The calculated electrostatic potential reveals the protonation of several μ-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.

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