Stability and acidity contributions of heteropolymetalates: a theoretical study of the Keggin and Dawson ions

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ID: 272616
1997
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Abstract
The Dawson-type anion [X(n)2M18O62]2(8 − n)−, is derived from the Keggin anion [X(n)M12O40](8 −n)− (X=Si, Ge, P, S) by fusing two trivalant shells, producing an oval shaped closed framework. The central oxoanions, contributing an overall charge to the clathratic cluster, retain tetrahedral coordination. Generally, the Dawson heteropolyoxometalates are more thermally stable and catalytically more active than the corresponding Keggin ions. In this work, the comparisons among the Keggin and Dawson ions are addressed in terms of relative stability, hardness and acidity. These predictions are based on the theoretical results obtained from the extended Hückel, EH calculations. This analysis of the Dawson structure presently represents the most significant modelling work on large oxyanions. Absolute comparisons between the EH and density functional are not available for Dawson structures. The correlations between these methods have been shown valid for the Keggin ions and are expected to be similar for the Dawson ions. The substitution chemistry of the central oxoanions is similar to that of the Keggin clusters in both the stability and acidity.
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eddowes1997supramolecularstability Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Susan A. Jansen,Shu-Hsien Wang,Annette D. Eddowes;Susan A. Jansen;Shu-Hsien Wang;Annette D. Eddowes;
Journal Supramolecular Science
Year 1997
DOI
10.1016/s0968-5677(96)00058-2
URL
https://sciprofiles.com/publication/view/55e68ad5fe7a65efe13103dca63169ae
Keywords
modelling functional structures keggin dawson ions central oxoanions

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