Characterization of Molecular Belts’ Shape in the Context of Porous Molecular Materials

Porous molecular belts are a common type of porous molecules that can be assembled into nanotube porous crystals for various applications. The inherited nature of crystal porosity allows exploiting molecular properties in order to fine-tune the nanotube crystals for specific applications. However, molecular features determining nanotube formation remain unclear. Molecular shape has been suggested as a potential aspect determining packing at crystal level, but this hypothesis has not yet been tested. In this work, we define the first set of methods to characterize the shape of molecular belts, demonstrating their application to discover nanotube crystals by screening large datasets. Moreover, we introduce and characterize (in terms of porosity, shape and chemistry) the largest available repository of molecular belts, with 4412 molecules mined from the PubChem dataset. With this study, we show that molecular shape can play a major role in solid-phase assembly of porous molecular materials, opening new avenues in molecular characterization and material discovery.