We have analyzed the qualitative trends anticipated from pure electrostatic interactions based on the NCE analysis . In this analysis, the classical electrostatics contributions are derived from natural atomic charges. First, we analyze the information of Figure , where the NCE interaction of each ligand with Zn(II) (Zn-L i interaction) and the NCE repulsion between ligands (L i -L j NCE repulsion) are depicted. The Lewis and non-Lewis atomic charges lead to a similar qualitative picture. The attractive interaction with Zn(II) decreases in the following order: acetate > imidazole > water (Figure ). However, the repulsion between ligands follows this order and partially balances the favourable interaction between Zn(II) and the acetates. Nevertheless, when both contributions sum to give the total NCE interaction, there is still a clear preference for acetates, irrespective of the type of coordination.