EUDOC is a docking program that has successfully predicted small-molecule-bound protein complexes and identified drug leads from chemical databases. To expand the application of the EUDOC program to supramolecular chemistry, we tested its ability to reproduce crystal structures of small-molecule complexes. Of 161 selected crystal structures of small-molecule guest-host complexes, EUDOC reproduc...

The design of molecular containers capable selectively binding specific guest molecules presents an interesting synthetic challenge in supramolecular chemistry. Here, we report the synthesis and structure a coordination cage assembled from Cu3I4− clusters tripodal cationic N-donor ligands. Owing to localized permanent charges ligand core binds iodide anions regions within through ionic interact...

The formation and high stability of the H-bond-driven supramolecular architectures of the syn and anti isomers of the dioxime of bicyclo[3.3.1]nonane-3,7-dione were investigated by single crystal X-ray diffraction, NMR, FTIR, and molecular modeling. Self-assembly of the achiral syn isomer into a cyclic trimer (supramolecular wheel) and of the chiral anti isomer into homochiral cyclic dimers was...

A 3D cationic Zn(II) framework, based on Zn2(CO2)4 paddle-wheel secondary building units (SBUs) and Zn16(CO2)32 polyhedral supramolecular building blocks (SBBs), has been synthesized. At room temperature, the framework undergoes guest solvent triggered reversible structural transformation and concomitant Zn(II) to Cu(II) transmetalation in a single-crystal to single-crystal fashion.

Single-crystal to single-crystal transformations are possible by ion-exchange and transport reactions through supramolecular channels that are composed of crown ether molecules and use trihalide ions as scaffolds. Kinetic measurements of ion transport at different temperatures provide activation energy data and show that a very fast exchange of K(+) ions with Na(+) ions occurs.

A novel supramolecular framework was obtained from the ligand H(2)BDOA (benzene-1,3-dioxyacetic acid) that exhibited an SrAl(2) topology with 1.7 x 1.7 nm channels formed by strong hydrogen bonds and demonstrated an interesting crystal-to-crystal transformation property.