Issue 45, 2023

Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers

Abstract

Reticular materials constructed from regular molecular building blocks (MBBs) have been widely explored in the past three decades. Recently, there has been increasing interest in the assembly of novel, intricate materials using less-symmetric ligands; however, current methods for predicting structure are not amenable to this increased complexity. To address this gap, we propose herein a generalised version of the net-clipping approach for anticipating the topology of metal–organic frameworks (MOFs) assembled from organic linkers and different polygonal and polyhedral MBBs. It relies on the generation of less-symmetric nets with less-connected linkers, via the rational deconstruction of more-symmetric and more-connected linkers in edge-transitive nets. We applied our top-down strategy to edge-transitive nets containing 4-c tetrahedral, 6-c hexagonal, 8-c cubic or 12-c hexagonal prism linkers, envisaging the formation of 102 derived and 46 clipped nets. Among these, we report 33 new derived nets (icn7–icn39) and 6 new clipped nets (icn1–icn6). Importantly, the feasibility of using net-clipping to anticipate clipped nets is supported by literature examples and new experimental additions. Finally, we suggest and illustrate that net-clipping can be extended to less-regular, non-edge transitive nets as well as to covalent–organic frameworks (COFs), thus opening new avenues for the rational design of new reticular materials exhibiting unprecedented topologies.

Graphical abstract: Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers

Supplementary files

Article information

Article type
Edge Article
Submitted
22 Aug 2023
Accepted
25 Oct 2023
First published
27 Oct 2023
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2023,14, 12984-12994

Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers

B. Ortín-Rubio, J. Rostoll-Berenguer, C. Vila, D. M. Proserpio, V. Guillerm, J. Juanhuix, I. Imaz and D. Maspoch, Chem. Sci., 2023, 14, 12984 DOI: 10.1039/D3SC04406H

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