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Overview of granted projects - Part I

Prediction, synthesis and characterization of novel Imidazolate based metal organic frameworks



        Professor Dr. Hans-Jürgen Holdt, Potsdam
        University of Potsdam
        Institute of Chemistry
        Department of Inorganic Chemistry

        Privatdozent Dr. Stefano Leoni, Dresden
        Max Planck Institute for Chemical Physics of Solids

        Professor Dr. Gotthard Seifert, Dresden
        University of Technology Dresden
        Department of Chemistry and Food Chemistry
        Chair of Theoretical Chemistry

        Professor Dr. Arne Thomas, Berlin
        University of Technology Berlin
        Department of Chemistry
        Functional Materials


        Prediction, synthesis and characterization of novel Imidazolate based metal organic frameworks


        The structural manifold of zeolites, based on Si(Al)O4 tetrahedra is on the contrary very contracted in MOF based on tetrahedral networks. The variety of their known topologies can in fact be summarized in a few topological representatives. A promising way of combining high porosity, framework diversity and transition metals centers, which may offer potentially catalytic sites, is represented by imidazole-based MOF, in particular with Zn, Co, In as coordination centers, owing to their analogy to zeolithes. For zinc imidazolates (ZIFs), while the experimental, solvent free thermodynamic stable compound is very compact and thus basically not porous, some silica-like open-frame works have been synthesized with porous networks (zeolites DFT, GIS, MER) and untypical topologies. This hints at a hidden structural diversity that awaits to be unfolded.
        In this proposal we present a predictive strategy based on a topological enumeration of notyet- synthesized metal imidazolate frameworks. Promising candidates are evaluated on the basis of state of art DFT and DFTB total energy methods, and suggested for synthesis. In combination with novel synthesis approaches unprecedented porous MOF-IF represent the target of the experimental efforts.
        In our preparatory works, unreported, exotic topologies have emerged as potential candidates, which energetically score as good as or better than already known open-framework metal imidazolates compounds. Synthesis based on cyano-substituted zink imidazolates clearly show the relevance of some of the topologies, and support the ab initio scenario of a manifold of not-yet-synthesized MOF. Particularly, networks of rare topology with large pores have appeared, that have not been characterized before.


        A new class of imidazolate based framework could be synthesized and characterized - IFPn – Imidazolate Framework Potsdam. The figure shows a hypothetical framework of such type with the periodic nodal surface.


        F. Debatin, A. Thomas, A. Kelling, N. Hedin, Z. Bacsik, I. Senkovska, S. Kaskel, M. Junginger, H. Müller, U. Schilde, C. Jäger, A. Friedrich, H.-J. Holdt
        "In situ imidazolate-4-amide-5-imidate ligand synthesis leading to a microporous zinc-organic framwork and its H2 and CO2 storage ability"

        Angew. Chem. 2009


        K. Zagorodniy, G. Seifert and H. Hermann
        "Metal-organic frameworks as promising candidates for future ultralow-k dielectrics

        Applied Physics Letters, 2010. 97(25): p. 251905-2.


        I. A. Baburin, S. Leoni, G. Seifert
        "Enumeration of not-yet-synthesized zeolitic zinc imidazolate MOF networks: A topological and DFT approach."

        Journal of Physical Chemistry B. 2008. V. 112. No. 31. P. 9437-9443.


        I. A. Baburin, S. Leoni,
        "Modelling polymorphs of metal-organic frameworks - a systematic study of diamondoid zinc imidazolates"

        CrystEngComm. 2010.V. 12. No. 10. P. 2809-2816


        I. A. Baburin, B. Assfour, G. Seifert, S. Leoni
        "Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties."

        Dalton Transactions. 2011. DOI: 10.1039/c0dt01441a


        B. Assfour, S. Leoni and G. Seifert
        "Hydrogen Adsorption Sites in Zeolite Imidazolate Frameworks ZIF-8 and ZIF-11"

        J. Phys. Chem. C, *2010*,*114*(31), pp 13381-13384.







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