Theoretical Study of the Relative Stabilities of the α/β3-[XW11O39]m− Lacunary Polyoxometalates (X = P, Si)
| Autor: | Danielle Laurencin, Anna Proust, Hélène Gérard |
|---|---|
| Přispěvatelé: | Laboratoire de Chimie Inorganique et Matériaux Moléculaires (CIM2), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de chimie théorique (LCT), CIM2 - LCT |
| Rok vydání: | 2008 |
| Předmět: |
010405 organic chemistry
Chemistry Keggin lacunaire [CHIM.INOR]Chemical Sciences/Inorganic chemistry Structural difference 010402 general chemistry DFT 01 natural sciences Relative stability 0104 chemical sciences Ion Inorganic Chemistry Metal Crystallography visual_art visual_art.visual_art_medium Beta (velocity) polyoxométallates Physical and Theoretical Chemistry Lacunary function |
| Zdroj: | Inorganic Chemistry Inorganic Chemistry, 2008, 47, pp.7888-7893. ⟨10.1021/ic800539j⟩ Inorganic Chemistry, American Chemical Society, 2008, 47, pp.7888-7893. ⟨10.1021/ic800539j⟩ |
| ISSN: | 1520-510X 0020-1669 |
| Popis: | A computational study of the relative stability of the monolacunary Keggin polyoxotungstates alpha and beta 3-[XW 11O 39] ( m- ) (X = P, m = 7; X = Si, m = 8) was performed. The influence of the nature of different grafted cations and of the central anion XO 4 ( n- ) on the relative stabilities of the lacunary isomers was analyzed. From these results, an interpretation of the structural difference in the metallic frameworks of alpha-[PW 11O 39{Ru(DMSO) 3(H 2O)}] (5-), alpha-[PW 11O 39{Ru(C 6H 6)(H 2O)}] (5-), and beta 3-[SiW 11O 39{Ru(DMSO) 3(H 2O)}] (6-) is proposed, and conclusions are drawn as to how to favor the formation of beta 3 derivatives in future syntheses. |
| Databáze: | OpenAIRE |
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