While there's great software for fitting PDFs, there's a lack of software to quickly and simply simulate PDFs. This is especially useful when trying to understand measured PDFs without wanting to do any refienments. To fill this gap, I developed a little tool called xPDFsim: xpdfsim.readthedocs.io
Specifically, we let ZIFs react with the chelating ligand phenanthroline. Heating and subsequent cooling of a mixture of these two components leads to the formation of homogenous glasses. We showed that this not only works for meltable ZIFs, but also for the usually non-meltable ZIF-12.
IR spectroscopy shows that in these resulting glasses, phenanthroline coordinates to the Co(II) nodes of the ZIF. Counterintuitively, HERDF-XANES shows us that these nodes are 5-fold instead of 6-fold coordinated. The phenanthroline therefore leads to a ligand substitution reaction in the MOF-melt.
This method could be interesting since it offers a way to manipulate the local coordination environment in MOF glasses. Furthermore, we showed that the addition phenanthroline reduces the connectivity of the corresponding ZIF glasses, offering a unique way to manipulate the topology of glassy MOFs.
Jan-Benedikt Weiß
Meltable MOFs are unique in many ways. In our new preprint we show that you can let molten MOFs react with an organic ligand and obtain some interesting glasses. 🔍 A highly collaborative effort.
doi.org/10.26434/che...
Melt-quenched glasses derived from metal-organic frameworks (MOFs) combine the processability of glasses with the modularity and microporosity of MOFs, yet remain structurally and functionally less di...
