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Transmetalation is an innovative postsynthetic strategy for tailoring the properties of metal–organic frameworks (MOFs), allowing stable unprecedented metal coordination environments. Although the experimental synthetic protocol is well-established, the underlying mechanism for transmetalation is still unknown. In this work, we propose two different solvent-mediated reaction paths for the Ni transmetalation in Zn-MOF-5 lattices through density functional theory simulations. In both mechanisms, the bond strength between the exchanged metal and the solvent is the key descriptor that controls the degree of transmetalation. We also show that the role of the solvent in this process is twofold: it initially promotes Zn exchange, but if the metal–solvent bond is too strong, it blocks the second transmetalation cycle by restricting the lattice flexibility. The competition between these two effects leads the degree of incorporation of metal into MOF-5 to display a volcano-type dependence with respect to the metal–...

When the Solvent Locks the Cage: Theoretical Insight into the Transmetalation of MOF-5 Lattices and Its Kinetic Limitations