Porous Organic Crystals: From Prediction to Synthesis and Function

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".

The potential impact from this proposal can be divided into 4 main areas:

(1) Knowledge: Computationally-led materials discovery. We will develop the application of de novo structure prediction methods for new functional materials to focus associated synthetic programmes. We propose that the clear demonstration of this integrated methodology will be the primary impact of the proposal, transcending the specific materials targeted here. This is a 10 year+ vision, and we do not expect to solve the whole problem within the timescale of this project. However, both the short-term and longer-term academic and industrial impacts are potentially broad and important.
(2) Economy: New functional materials. We target here the discovery of new functional materials, specifically for applications in molecular separations and ion conduction. There is scope for direct commercial impact, particularly toward the end of the programme, and we have strong mechanisms (outlined below) to maximize the benefit here.
(3) People. There are still relatively few research programmes worldwide where structural prediction and chemical synthesis are imbedded, hand-in-hand, as proposed here. We will create a unique interdisciplinary training environment for the researchers involved that will enhance their future employability prospects.
(4) Society. The functional materials that we will investigate relate to the area of energy and sustainability, which is of strong societal importance.