Understanding the Structural Collapse During Activation of Metal–Organic Frameworks with Copper Paddlewheels

Many metal-organic frameworks (MOFs) suffer from stability issues as they can be easily amorphized from various external stimuli. In particular, it is common to observe structural collapse during the activation process of removing the synthesis solvent. In this study, we conduct high-throughput computational analysis that focuses on activation status of MOFs that possess copper paddlewheel metal nodes. From the analysis, various mechanical properties (e.g. bulk, young, and shear moduli) were found to be good predictors for collapse. Furthermore, we have identified anomalies MOFs with good mechanical stability that were previously reported to collapse. Accordingly, the activation process was re-attempted with improved techniques, and these MOFs were successfully activated.