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024 7 _ |a 10.3390/molecules25214875
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100 1 _ |a Ahmad, Momin
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245 _ _ |a Design of Metal-Organic Framework Templated Materials Using High-Throughput Computational Screening
260 _ _ |a Basel
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520 _ _ |a 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.
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700 1 _ |a Luo, Yi
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700 1 _ |a Wöll, Christof
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700 1 _ |a Tsotsalas, Manuel
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700 1 _ |a Schug, Alexander
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773 _ _ |a 10.3390/molecules25214875
|g Vol. 25, no. 21, p. 4875 -
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