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

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.

Material Informatics with PoreBlazer v4.0 and CSD MOF Database

“…Although interesting functional and topological relations may exist between structures, they are not often easy to reveal and visualize due to the complexity of the space. The set of python codes developed in the Fairen-Jimenez group provides an interactive way to visualize these properties and relations between them [23][24][25] . In the final part of this article, we consider how the application of these visualization tools can reveal trends, which help to accelerate the discovery and design of materials with specific adsorptive behavior.…”

“…The data we deal with is intrinsically multidimensional, and therefore the tools required to reveal the trends and correlations within the data generally aim to reduce the dimensionality of the space. Based on our previous work [23][24][25] , we have developed two sets of tools available for interactive, dynamic exploration: the Metal-Organic Framework Data Visualisation tool (https://aaml-explorer-geo-prop.herokuapp.com) and the Principal Component Analysis Data Visualisation tool (https://aaml-pca-geo-prop.herokuapp.com), which can be used without any prior programming knowledge. The MOF explorer allows the user to filter the data according to a selection of various criteria, such as the values of the selected geometric properties within certain intervals.…”

Aperiodic metal–organic frameworks

“…Concurrently with this explosive growth in aperiodic research, signicant effort has been devoted to studying metalorganic frameworks (MOFs), a subclass of coordination polymers (CPs), due to their intrinsic porosity and chemical tunability. Despite the Cambridge Structural Database containing over 90 000 published MOF structures, 8,9 reports of coordination polymers and MOFs with aperiodicity are in the single digits. [10][11][12][13][14] This is particularly notable as the types of crystal-packing forces commonly found within MOFs are similar to those that typically lead to many aperiodic systems: weak interactions such as hydrogen bonding, dipole-dipole interactions, and p-stacking.…”

Exciton Coupling and Conformational Changes Impacting the Excited State Properties of Metal Organic Frameworks

“…They consist of metal/metal-oxo nodes connected by organic linker molecules and form highly regular, crystalline, and porous networks [ 1 ]. The huge variety of conceivable nodes and linkers has led to the synthesis of tens of thousands of different systems with specifically tuned properties [ 2 ]. Besides their established applications in areas like catalysis [ 3 , 4 , 5 ] gas storage [ 6 , 7 , 8 ] and gas separation [ 9 , 10 ] in recent years also their electronic and optical properties have attracted considerable interest [ 11 , 12 , 13 , 14 , 15 ].…”