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Issue 33, 2012
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On the electronic structure of giant polyoxometalates: Mo132vs. W72Mo60

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Abstract

The molecular and electronic structure of the spherical Keplerates [{(MoVI)MoVI5O21}12(MoV2O4)30]12− (Mo132) and [{(WVI)WVI5O21}12(MoV2O4)30]12− (W72Mo60) has been determined, for the first time, using first-principles density functional theory (DFT) based methods including solvent effects. Computed geometric parameters are in very good agreement with X-ray data, whereas the electronic structure reveals the archetypal nature of polyoxometalates.

Graphical abstract: On the electronic structure of giant polyoxometalates: Mo132vs. W72Mo60

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Publication details

The article was received on 03 Apr 2012, accepted on 31 May 2012 and first published on 01 Jun 2012


Article type: Paper
DOI: 10.1039/C2DT30737E
Dalton Trans., 2012,41, 9984-9988

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    On the electronic structure of giant polyoxometalates: Mo132vs. W72Mo60

    C. Bo and P. Miró, Dalton Trans., 2012, 41, 9984
    DOI: 10.1039/C2DT30737E

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