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Dalton Trans. 2012 Sep 7;41(33):9908-13. doi: 10.1039/c2dt30733b. Epub 2012 Jul 23.

A dodecanuclear Zn cluster sandwiched by polyoxometalate ligands.

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1
Department of Chemistry, Emory University, Atlanta, GA 30322, USA.

Abstract

A dodecazinc silicotungstate K(20)Na(2)[Zn(6)(OH)(7)(H(2)O)(Si(2)W(18)O(66))](2)·34H(2)O (1) has been synthesized and characterized by X-ray crystallography, elemental analysis, infrared, UV-vis spectroscopy, cyclic voltammetry, acid-base titration, and DFT calculations. The twelve zinc atoms between the two [Si(2)W(18)O(66)](16-) frameworks make this complex more stable hydrolytically than the heteropolytungstate ligands, [Si(2)W(18)O(66)](16-), themselves. The structurally unique central Zn(12) core is formed by the fusion of two [Zn(6)(OH)(7)(H(2)O)](5+) units through two edge-sharing Zn6 atoms. DFT B3LYP calculations give HOMO-LUMO and (HOMO - 1)-LUMO energy gaps of ∼3.65 and 3.91 eV, respectively, as compared to the band gap in ZnO of 3.35 eV.

PMID:
22825397
DOI:
10.1039/c2dt30733b
[Indexed for MEDLINE]
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