During the simulation we observe that the planar ZnIm 3 cluster binds to an ethanol molecule, but the interaction is labile, and the ethanol molecule can easily move. The structure of the ZnIm 3 cluster is kept in a nearly planar fashion, in agreement with the energy minimization study mentioned above, which suggests that only the presence of 4 imidazolates can induce the adoption of a tetrahedral coordination by the Zn atoms. These findings are in agreement with the geometries that would be predicted by the VSEPR theory, in which three charges (the ligands) would organize as a triangle in whose center lies the metal cation, while four charges would be localized in the vertices of a tetrahedron to minimize repulsion.