A dodecanuclear Zn cluster sandwiched by polyoxometalate ligands

Guibo Zhu; Yurii V. Geletii; Chongchao Zhao; Djamaladdin G. Musaev; Jie Song; Craig L. Hill

doi:10.1039/C2DT30733B

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Dalton Transactions

Issue 33, 2012

The international journal for inorganic, organometallic and bioinorganic chemistry

Impact Factor 3.838 48 Issues per Year Indexed in MEDLINE

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Paper

A dodecanuclear Zn cluster sandwiched by polyoxometalate ligands

Guibo Zhu,^a Yurii V. Geletii,^a Chongchao Zhao,^a Djamaladdin G. Musaev,^b Jie Song^a and Craig L. Hill*^a

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Corresponding authors

Department of Chemistry, Emory University, Atlanta, USA
E-mail: chill@emory.edu ;
Fax: +1-404-727-6076 ;
Tel: +1-404-727-6611

Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, USA

Dalton Trans., 2012,41, 9908-9913

DOI: 10.1039/C2DT30733B
Received 02 Apr 2012, Accepted 17 Jul 2012
First published online 23 Jul 2012

This article is part of themed collection: Polyoxometalates

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Abstract
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A dodecazinc silicotungstate K₂₀Na₂[Zn₆(OH)₇(H₂O)(Si₂W₁₈O₆₆)]₂·34H₂O (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 [Si₂W₁₈O₆₆]¹⁶⁻ frameworks make this complex more stable hydrolytically than the heteropolytungstate ligands, [Si₂W₁₈O₆₆]¹⁶⁻, themselves. The structurally unique central Zn₁₂ core is formed by the fusion of two [Zn₆(OH)₇(H₂O)]⁵⁺ units through two edge-sharing Zn6 atoms. DFT B3LYP calculations give HOMO–LUMO and (HOMO − 1)–LUMO energy gaps of [similar] 3.65 and 3.91 eV, respectively, as compared to the band gap in ZnO of 3.35 eV.