Can we Predict Porosity in the Organic Solid State?
Insight from the Field of Crystal Structure Prediction

Dr. Edward Pyzer-Knapp

Department of Chemistry and Chemical Biology, Harvard University, Cambridge (MA)

When designing porous organic molecular materials, knowledge of the single molecule properties are rarely enough to guarantee the full picture – successful materials are more often found by serendipity than rational design. Crystal structure prediction (CSP) provides a way to predict the packing of molecules in the solid state based only upon a knowledge of the connectivity of atoms.

During this talk, a workflow for performing CSP will be discussed in detail, and applied to a series of tetrahedral imine cage molecules which have shown potential as porous molecular materials. Challenges faced applying the method will be discussed, and solutions proposed.