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  • Combining X-ray diffraction, solid-state NMR and first-principles calculation for the elucidation of structures of selected MOFs
    Mali, Gregor, 1971-2023 ...
    Metal-organic framework (MOF) materials comprise a family of very diverse materials. The diversity of structures within the family is not only due to the possibility of using various metal centres ... and various organic linkers, but also due to the possibility of using various solvents in the synthesis. In this contribution we present a set of magnesium- based MOFs to show, how the nature of the solvent influences the dimensionality and the structure of the obtained material. We also show, how the structure of a calcium- based MOF changes during the gradual removal of the solvent from the as-synthesised crystalline product. For the elucidation of the structures of the above-mentioned materials we employed X-ray diffraction, solid-state NMR spectroscopy and DFT/GIPAW calculations. In some cases the combined use of diffraction and spectroscopy was particularly important, because the solvent molecules within the pores of MOFs did not exhibit long-range order and did not allow us to study their arrangement by diffraction alone,
    Vir: Smarter crystallography : a conference on diffraction, modelling and magnetic resonance : program and abstracts (2012, Str. 62)
    Vrsta gradiva - prispevek na konferenci
    Leto - 2012
    Jezik - angleški
    COBISS.SI-ID - 5120794

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