%0 Journal Article
%A Ahmad, Momin
%A Luo, Yi
%A Wöll, Christof
%A Tsotsalas, Manuel
%A Schug, Alexander
%T Design of Metal-Organic Framework Templated Materials Using High-Throughput Computational Screening
%J Molecules
%V 25
%N 21
%@ 1420-3049
%C Basel
%I MDPI70206
%M FZJ-2020-04156
%P 4875 -
%D 2020
%X 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%$ 33105720
%U <Go to ISI:>//WOS:000593450800001
%R 10.3390/molecules25214875
%U https://juser.fz-juelich.de/record/885880