Jump to main content
Jump to site search

Issue 33, 2012
Previous Article Next Article

On the electronic structure of giant polyoxometalates: Mo132vs. W72Mo60

Author affiliations

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

Back to tab navigation

Supplementary files

Article information


Submitted
03 Apr 2012
Accepted
31 May 2012
First published
01 Jun 2012

Dalton Trans., 2012,41, 9984-9988
Article type
Paper

On the electronic structure of giant polyoxometalates: Mo132vs. W72Mo60

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

Social activity

Search articles by author

Spotlight

Advertisements