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Zeolitic polyoxometalates metal organic frameworks (Z-POMOF) with imidazole ligands and epsilon-Keggin ions as building blocks; computational evaluation of hypothetical polymorphs and a synthesis approach

Albelo, LMR; Ruiz-Salvador, AR; Lewis, DW; Gomez, A; Mialane, P; Marrot, J; ... Mellot-Draznieks, C; + view all (2010) Zeolitic polyoxometalates metal organic frameworks (Z-POMOF) with imidazole ligands and epsilon-Keggin ions as building blocks; computational evaluation of hypothetical polymorphs and a synthesis approach. PHYS CHEM CHEM PHYS , 12 (30) 8632 - 8639. 10.1039/c004234j.

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Abstract

We investigate here a new family of zeolitic Metal Organic Frameworks (MOFs) based on imidazole (im) as the ligand and e-type Keggin PolyOxoMetalates (POMs) as building units. The POM used in this study is the epsilon-{PMo12O40} Keggin isomer capped by four Zn(II) ions (noted epsilon-Zn) in tetrahedral coordination. We describe here our methods to first construct and then evaluate the stability of hypothetical 3-D POMOFs possessing a tetrahedral network, typified by dense silica polymorphs and zeotypes and referred here to as Z-POMOFs. We use the analogy between the connectivity of silicon ion in dense minerals or zeolites and the epsilon-Zn, using imidazolate ligands to mimic the role of oxygen atoms in zeolites. Handling the epsilon-Keggin and imidazole as the constitutive building-blocks, a selection of 40 polymorphs were constructed and their relative stabilities computed. Among these Z-POMOFs, the cristobalite-like and zni-structure were identified as the most stable candidates. In parallel, we have attempted to synthesize Z-POMOF structures with epsilon-Zn POMs, synthesized in situ under hydrothermal conditions, and imidazole ligands. We present our first experimental result, the extended material [NBu4][(PMo8Mo4O37)-Mo-V-O-VI(OH)(3)Zn-4(im)(Him)], named epsilon(im)(2). The structure of the hybrid framework is built by the connection of dimerized epsilon-Zn POMs to imidazole ligands in two directions. The obtaining of the first POMOF based on imidazole ligand is an encouraging step towards the synthesis of a new family of POMOFs.

Type:Article
Title:Zeolitic polyoxometalates metal organic frameworks (Z-POMOF) with imidazole ligands and epsilon-Keggin ions as building blocks; computational evaluation of hypothetical polymorphs and a synthesis approach
DOI:10.1039/c004234j
Keywords:MOLECULAR-DYNAMICS SIMULATIONS, STRUCTURE PREDICTION, CRYSTAL-STRUCTURES, COORDINATION POLYMERS, 3D FRAMEWORKS, GIANT PORES, HYBRID, DESIGN, COMPLEXES, CHEMISTRY
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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