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

• Published in: Chemical science (Cambridge) Vol. 11; no. 32; pp. 8373 - 8387
• Main Authors: Moghadam, Peyman Z, Li, Aurelia, Liu, Xiao-Wei, Bueno-Perez, Rocio, Wang, Shu-Dong, Wiggin, Seth B, Wood, Peter A, Fairen-Jimenez, David
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 21.08.2020
• Subjects: Algorithms; Chemistry; Chirality; Clusters; Computer simulation; Crystallography; Data centers; Exploration; Functional groups; Hydrogen storage; Metal-organic frameworks; Occupancy; Programming languages; Properties (attributes); Protocol (computers); Quality assessment; Queries; Room temperature; Set theory; Software; Subgroups; Surface chemistry
• ISSN: 2041-6520; 2041-6539
• DOI: 10.1039/d0sc01297a

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. 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.