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Targeted classification of metal–organic frameworks in the Cambridge structural database (CSD)

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Abstract

Large-scale targeted exploration of metal–organic frameworks (MOFs) with characteristics such as specific surface chemistry or metal-cluster family has not been investigated so far. These definitions are particularly important because they can define the way MOFs interact with specific molecules (e.g. their hydrophilic/phobic character) or their physicochemical stability. We report here the development of algorithms to break down the overarching family of MOFs into a number of subgroups according to some of their key chemical and physical features. Available within the Cambridge Crystallographic Data Centre's (CCDC) software, we introduce new approaches to allow researchers to browse and efficiently look for targeted MOF families based on some of the most well-known secondary building units. We then classify them in terms of their crystalline properties: metal-cluster, network and pore dimensionality, surface chemistry (i.e. functional groups) and chirality. This dynamic database and family of algorithms allow experimentalists and computational users to benefit from the developed criteria to look for specific classes of MOFs but also enable users – and encourage them – to develop additional MOF queries based on desired chemistries. These tools are backed-up by an interactive web-based data explorer containing all the data obtained. We also demonstrate the usefulness of these tools with a high-throughput screening for hydrogen storage at room temperature. This toolbox, integrated in the CCDC software, will guide future exploration of MOFs and similar materials, as well as their design and development for an ever-increasing range of potential applications.

Graphical abstract: Targeted classification of metal–organic frameworks in the Cambridge structural database (CSD)

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Supplementary files

Article information


Submitted
03 Mar 2020
Accepted
16 Jun 2020
First published
17 Jun 2020

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2020, Advance Article
Article type
Edge Article

Targeted classification of metal–organic frameworks in the Cambridge structural database (CSD)

P. Z. Moghadam, A. Li, X. Liu, R. Bueno-Perez, S. Wang, S. B. Wiggin, P. A. Wood and D. Fairen-Jimenez, Chem. Sci., 2020, Advance Article , DOI: 10.1039/D0SC01297A

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