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Surface-grafted lanthanoid complexes of the tungstosilicate polyanion [SiW12O40]4- : a synthetic, structural and computational investigation.
- Source :
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Acta Crystallographica Section C: Structural Chemistry . Nov2018, Vol. 74 Issue 11, p1-10. 27p. - Publication Year :
- 2018
-
Abstract
- As an extension of our continued interest in the preparation of inorganic-organic hybrids, we report the successful hydrothermal synthesis of sodium tris[triaqua(μ-1,10-phenanthroline-2,9-dicarboxylato)dysprosium(III)] silicododecatungstate dodecahydrate, {[DyNa(C14H6N2O4)3(H2O)9(SiW12O40)]·12H2O}n or Na[Dy(PDA)(H2O)3]3[SiW12O40]·12H2O (1), and sodium aqua tris[tetraaqua( μ-4-hydroxypyridine-2,6-dicarboxylato)praseodymium(III)] silicododecatungstate dodecahydrate, {[NaPr(C7H3NO5)3(H2O)13(SiW12O40)]·12H2O}n or Na(H2O)[Pr(pydc-OH)(H2O)4]3[SiW12O40]·12H2O (2) (in which H2PDA is 1,10-phenanthroline-2,9-dicarboxylic acid and H2pydc-OH is 4-hydroxypyridine-2,6-dicarboxylic acid or chelidamic acid). Both compounds have been characterized using elemental analysis, IR spectroscopy and X-ray diffraction methods. Structural characterization by single-crystal X-ray diffraction reveals that these compounds consist of [SiW12O40]4- Keggin-type polyoxometalates (POMs), where a single {W3O13} triad is decorated with a trinuclear Ln complex. Moreover, the decorated polyanions are involved in a series of intermolecular interactions, such as hydrogen bonds and anion-л interactions, resulting in three-dimensional supramolecular architectures. Density functional theory (DFT) studies were conducted to support these intermolecular interactions in both 1 and 2, and have been rationalized using molecular electrostatic potential (MEP) surface calculations. [ABSTRACT FROM AUTHOR]
- Subjects :
- *POLYANIONS
*DENSITY functional theory
*RARE earth metals
Subjects
Details
- Language :
- English
- ISSN :
- 20532296
- Volume :
- 74
- Issue :
- 11
- Database :
- Academic Search Index
- Journal :
- Acta Crystallographica Section C: Structural Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 133521025
- Full Text :
- https://doi.org/10.1107/S2053229618009580