INTERRELATIONSHIP BETWEEN TOPOLOGY AND ADSORPTION PROPERTIES IN METAL-ORGANIC FRAMEWORKS

In this thesis, the relationship between the topology of metal-organic frameworks (MOFs), their spatial structure, and their adsorption properties was analyzed. The reticular chemistry approach and the topological descriptors adopted in the Reticular Chemistry Structure Resource (RCSR) system were used as the basis for representing the structural features of metal-organic frameworks. The nodes connectivity degree, specific surface area, pore or cavity sizes, and main functional adsorption properties of the pcu, sod, tbo, fcu, and mtn-type networks of MOFs were comparatively examined. The analysis showed that the framework topology determines not only the amount of porosity but also the geometric shape of the pores, molecular accessibility, selectivity, gas storage capacity, and the properties of the adsorption sites.