Identification of some crystallographic features of several MOFs (ZIF-8, ZIF-67, UiO-66) via ToposPro

Metal–organic frameworks (MOFs) with strong metal–ligand interaction are acceptable as a coordination polymer. They are porous and crystalline materials. Besides that, their surface area and pore volume can increase to 5900 m²/g and 2 cm³/g. MOFs have many topologies and pore sizes, and over 100,000 types of MOFs have been discovered up until now. There are a wide variety of application areas of MOFs. They have been used in catalysis, biomedical applications, chemical sensing, gas separation, and storage. Determining the topological features is important in revealing the porosity and mechanical properties of MOFs. It is also known that improving crystallinity paves the way for an increase in the porosity and surface area of MOFs. Hence, this study aimed to unveil the crystallographic features of some popular MOF types such as ZIF-8, ZIF-67, and UiO-66. The crystal data, bond length and angles, and crystal structure of the selected MOFs were identified by using ToposPro software. Besides that, some simplifications to the topology of the MOFs were made by utilizing ToposPro. Simplification included removing hydrogen atoms from the structure. Thus, a clear version of the structure was obtained. The crystallographic data observed with ToposPro was compared to data found in the Cambridge Structural Database (CSD). ToposPro is a new topology tool, so research is scarce on this topic for MOFs.