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Updated: May 21, 2026

Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
On the electronic structure of giant polyoxometalates: Mo132vs. W72Mo60
1Institute of Chemical Research of Catalonia (ICIQ), 43007 Tarragona, Spain. cbo@iciq.es
Abstract:
The molecular and electronic structure of the spherical Keplerates [{(Mo(VI))Mo(VI)(5)O(21)}(12)(Mo(V)(2)O(4))(30)](12-) (Mo(132)) and [{(W(VI))W(VI)(5)O(21)}(12)(Mo(V)(2)O(4))(30)](12-) (W(72)Mo(60)) 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.
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