title: Experimental and computational study of a new wheel-shaped {[W5O21]3[(U(VI)O))2(μ-O2)]3}30- polyoxometalate.
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.
authors.affiliation: Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA.
authors.forename: Pere
authors.initials: P
authors.lastname: Miró
authors.forename: Jie
authors.initials: J
authors.lastname: Ling
authors.forename: Jie
authors.initials: J
authors.lastname: Qiu
authors.forename: Peter C
authors.initials: PC
authors.lastname: Burns
authors.forename: Laura
authors.initials: L
authors.lastname: Gagliardi
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Cramer