ORGN 23 |
Molecular zippers: A theoretical study of designing new hydrogen bonding supramolecular systems
| Shahar Keinan, Tobin J. Marks, and Mark A. Ratner. Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208 |
| Molecular self-assembly is a process in which molecules spontaneously form ordered non-covalent molecular aggregates. We demonstrate in this study that the growing capabilities of computational methods may offer certain advantages in the rational design of new hydrogen bonding self-assembly materials and can be an important alternative to the synthetic ²trial and error² methods in the design and prediction of molecular self-assembled structures. Demonstrating these theoretical methods are two hydrogen-bonded molecular zipper systems. Molecular zippers are created when molecule X binds to two molecules Y, and molecule Y binds to two molecules X, thus forming a repeating, two dimensional pattern. The two molecular zipper systems that were studied are depicted in Figure 1: in the first zipper the molecules contained both donors and acceptors and in the second zipper the molecules are either donors or acceptors. Both the energies and geometries of the stable self-assembled zipper structures were investigated. We have also, as part of a rational design approach, indicated several molecules which will not create a viable molecular zipper.  |
| |
|
|