Porous Organic Crystals: From Prediction to Synthesis and Function

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The de novo prediction of molecular crystal structures is an unmet challenge that has central and fundamental importance in areas such as pharmaceuticals, biology, and synthetic functional materials. Building on our recent collaboration (Nature, 2011, 474, 367), we will develop crystal structure prediction methods to underpin the discovery of new functional organic materials. Our focus is 'porous organic cages', a sub-class of porous materials in which the UK has an international lead, and their use in selective molecular separations and in ionic conductivity. The programme involves the close integration of leading groups in the areas of computation, synthesis, and specific property measurements. Hence, a wider outcome will be the development of an integrated 'prediction-to-properties' approach that will have broad impact across many classes of materials, as outlined in the EPSRC Grand Challenge, "Directed Assembly of Extended Structures with Targeted Properties".