Journal article
On the electronic structure of giant polyoxometalates: Mo-132 vs. W72Mo60
Dalton transactions : an international journal of inorganic chemistry, Vol.41(33), pp.9984-9988
01/01/2012
DOI: 10.1039/c2dt30737e
PMID: 22717598
Abstract
The molecular and electronic structure of the spherical Keplerates [{(Mo-VI)(Mo5O21)-O-VI}(12)((Mo2O4)-O-V)(30)](12-)(Mo-132) and [{(W-VI)(W5O21)-O-VI}(12)((Mo2O4)-O-V)(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
Details
- Title: Subtitle
- On the electronic structure of giant polyoxometalates: Mo-132 vs. W72Mo60
- Creators
- Carles Bo - Universidad Rovira i VirgiliPere Miro - Institut Català d'Investigació Química
- Resource Type
- Journal article
- Publication Details
- Dalton transactions : an international journal of inorganic chemistry, Vol.41(33), pp.9984-9988
- Publisher
- Royal Soc Chemistry
- DOI
- 10.1039/c2dt30737e
- PMID
- 22717598
- ISSN
- 1477-9226
- eISSN
- 1477-9234
- Number of pages
- 5
- Grant note
- CTQ2011-29054-C02-02 / Spanish Ministerio de Economia y Competitividad (MINECO) ICIQ Foundation; Foundation CELLEX 2009SGR-00462 / Generalitat de Catalunya; General Electric
- Language
- English
- Date published
- 01/01/2012
- Academic Unit
- Chemistry
- Record Identifier
- 9984618510602771
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