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Design of Metal-Organic Framework Templated Materials using High-Throughput Computational Screening

preprint
revised on 02.09.2020 and posted on 02.09.2020 by Manuel Tsotsalas, Alexander Schug, Momin Ahmad, Christof Wöll, Yi Luo

The ability to crosslink Metal-Organic Frameworks (MOFs) has recently been discovered as a flexible approach towards synthesizing MOF-templated “ideal network polymers”. Crosslinking MOFs with rigid cross-linkers would allow the synthesis of crystalline Covalent-Organic Frameworks (COFs) of so far unprecedented flexibility in network topologies, far exceeding the conventional direct COF synthesis approach. However, to date only flexible cross-linkers were used in the MOF crosslinking approach, since a rigid cross-linker would require an ideal fit between the MOF structure and the cross-linker, which is experimentally extremely challenging, making in silico design mandatory. Here, we present an effective geometric method to find an ideal MOF cross-linker pair by employing a high-throughput screening approach. The algorithm considers distances, angles, and arbitrary rotations to optimally match the cross-linker inside the MOF structures. In a second, independent step, using Molecular Dynamics (MD) simulations we quantitatively confirmed all matches provided by the screening. Our approach thus provides a robust and powerful method to identify ideal MOF/Cross-linker combinations, which helped to identify several MOF-to-COF candidate structures by starting from suitable libraries. The algorithms presented here can be extended to other advanced network structures, such as mechanically interlocked materials or molecular weaving and knots

History

Email Address of Submitting Author

al.schug@fz-juelich.de

Institution

Forschungszentrum Jülich

Country

Germany

ORCID For Submitting Author

0000-0002-0534-502x

Declaration of Conflict of Interest

none

Version Notes

pre submission

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