Molecular zippers – designing a supramolecular system

We report here the first phase in the rational design of a versatile hydrogen-bonded supramolecular `zipperʹ, by creating a molecular `tool boxʹ. These are novel structures that are predicted to undergo self-assembled and to form stable `zippersʹ, which should be amendable to molecular manipulations that change the physical properties of the supramolecule, while preserving the three-dimensional structure. We emphasize design rationale, including examples, and also demonstrate the importance of using highly accurate computational methods in molecular design.