Experimental and computational study of a new wheel-shaped {[W 5O 21] 3[(U VIO 2) 2(μ-O 2)] 3} 30- polyoxometalate

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

doi:10.1021/ic3005536

Experimental and computational study of a new wheel-shaped {[W ₅O ₂₁] ₃[(U ^VIO ₂) ₂(μ-O ₂)] ₃} ^30- polyoxometalate

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

34 Scopus citations

Abstract

A new wheel-shaped polyoxometalate {[W ₅O ₂₁] ₃[(U ^VIO 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.

Original language	English (US)
Pages (from-to)	8784-8790
Number of pages	7
Journal	Inorganic chemistry
Volume	51
Issue number	16
DOIs	https://doi.org/10.1021/ic3005536
State	Published - Aug 20 2012

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title = "Experimental and computational study of a new wheel-shaped \{[W 5O 21] 3[(U VIO 2) 2(μ-O 2)] 3\} 30- polyoxometalate",

abstract = "A new wheel-shaped polyoxometalate \{[W 5O 21] 3[(U VIO 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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T1 - Experimental and computational study of a new wheel-shaped {[W 5O 21] 3[(U VIO 2) 2(μ-O 2)] 3} 30- polyoxometalate

AU - Miró, Pere

AU - Ling, Jie

AU - Qiu, Jie

AU - Burns, Peter C.

AU - Gagliardi, Laura

AU - Cramer, Christopher J.

PY - 2012/8/20

Y1 - 2012/8/20

N2 - A new wheel-shaped polyoxometalate {[W 5O 21] 3[(U VIO 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.

AB - A new wheel-shaped polyoxometalate {[W 5O 21] 3[(U VIO 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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Experimental and computational study of a new wheel-shaped {[W ₅O ₂₁] ₃[(U ^VIO ₂) ₂(μ-O ₂)] ₃} ^30- polyoxometalate

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