Retrofitting metal-organic frameworks

Christian Schneider, David Bodesheim, Julian Keupp, Rochus Schmid and Gregor Kieslich ()
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Christian Schneider: Technical University of Munich
David Bodesheim: Technical University of Munich
Julian Keupp: Fakultät für Chemie und Biochemie, Ruhr-Universität Bochum
Rochus Schmid: Fakultät für Chemie und Biochemie, Ruhr-Universität Bochum
Gregor Kieslich: Technical University of Munich

Nature Communications, 2019, vol. 10, issue 1, 1-10

Abstract: Abstract The post-synthetic installation of linker molecules between open-metal sites (OMSs) and undercoordinated metal-nodes in a metal-organic framework (MOF) — retrofitting — has recently been discovered as a powerful tool to manipulate macroscopic properties such as the mechanical robustness and the thermal expansion behavior. So far, the choice of cross linkers (CLs) that are used in retrofitting experiments is based on qualitative considerations. Here, we present a low-cost computational framework that provides experimentalists with a tool for evaluating various CLs for retrofitting a given MOF system with OMSs. After applying our approach to the prototypical system CL@Cu3BTC2 (BTC = 1,3,5-benzentricarboxylate) the methodology was expanded to NOTT-100 and NOTT-101 MOFs, identifying several promising CLs for future CL@NOTT-100 and CL@NOTT-101 retrofitting experiments. The developed model is easily adaptable to other MOFs with OMSs and is set-up to be used by experimentalists, providing a guideline for the synthesis of new retrofitted MOFs with modified physicochemical properties.

Date: 2019
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DOI: 10.1038/s41467-019-12876-1

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