© The Royal Society of Chemistry 2015. In materials design and preparative chemistry, it is imperative to understand the thought and logic behind synthesizing a particular kind of material. Computational modelling can help in this regard by not only optimizing the materials but also by simulating their properties. Furthermore, the experimental results fill the gap addressing complicated practical conditions that can't be covered using theoretical calculations. In this work, we focus on PAF-1 and its derivatives in order to analyse the correlations between the nature of the material (e.g. pore size, surface area, pore volume, functional groups, metal sites, interpenetrated frameworks) and their properties such as gas sorption capacity, molecular recognition and separation.