Expanding Chemical Space via Digital Discovery

Abstract

A major bottleneck in chemistry has been the challenge of broadening the structural diversity of functional materials and customizing their architectures based on specific applications. While traditional bottom-up and top-down design strategies have made significant strides in expanding this diversity, systematic screening for new, synthesizable materials remains difficult. In this presentation, we introduce an innovative design strategy—an up–down approach that merges the strengths of both bottom-up and top-down methods. This synergistic approach accelerates the discovery of new porous materials. Focusing on Zr-based metal-organic frameworks (MOFs) as an example, we identified 26 potential structural configurations by analyzing the orientations of Zr6 clusters. By employing ribbon representations and detailed ligand angle analysis, we propose structural models and successfully synthesize Zr6-based MOFs.1 The up–down approach, a recent addition to the digital discovery toolbox, unlocks previously inaccessible functional materials, opening new avenues for expanding the chemical space of porous materials and beyond.