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Discovering New Materials By Combining Computation And Intelligent Mobile Robotic Chemists

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Today, many functional crystalline solids are designed using concepts that echo engineering. Metal-organic frameworks (MOFs) are an archetype:1 they can be built to order because the metal nodes and organic linkers assemble in an intuitive fashion. This is molecular Lego: the molecular bricks stick together in a predictable way. However, this Lego analogy is simplistic, even for MOFs, and it barely applies to molecular crystals, which make up more than 90% of the >1,000,000 entries in the Cambridge Structural Database of organic and organometallic crystal structures. Molecular crystals pose big problems for the purposeful design of function.2 This is because the energy landscape for molecular crystals is typically not dominated by a single intermolecular interaction. Hence, molecular crystal engineering has so far failed to become the “new organic synthesis” that was envisaged.3

This lecture will focus on the design and synthesis of new functional organic crystals using computationally-led approaches.4 In particular, I will discuss a new approach for designing function in molecular crystals, based on knowledge of the building blocks alone, by constructing energy–structure–function maps.5 I will also outline our vision for the direct integration of materials properties predictions with mobile laboratory robots, thus allowing the autonomous discovery of materials with properties that would be hard to access by more conventional methods.6 References

O. M. Yaghi, et al., Nature, 2003, 423, 705. M. Jansen and J. C. Schön, Angew. Chem., Int. Ed., 2006, 45, 3406. G. R. Desiraju, Angew. Chem., Int. Ed., 1995, 34, 2311. (a) J. T. A. Jones, et al., Nature, 2011, 474, 367; (b) T. Mitra, et al., Nature Chem., 2013, 5, 247; (c) E. O. Pyzer-Knapp, et al., Chem. Sci., 2014, 5, 2235; (d) L. Chen, et al., Nature Mater., 2014, 13, 954; (e) M. A. Little, M. A., et al., Nature Chem., 2015, 7, 153; (f) A. G. Slater, et al., Nature Chem., 2016, 9, 17; (g) R. L. Greenaway, et al., Nature Commun., 2018, 9, 2849. (i) A. Pulido, et al., Nature, 2017, 543, 657; (ii) G. M. Day and A. I. Cooper, Adv. Mater. 2017, 1704944 B. Burger et al., Nature, 2020, 583, 237.

We thank EPSRC (EP/N004884/1, EP/H000925/1 & EP/K018396/1), the European Research Council (project ADAM ) and the Leverhulme Trust for funding.

This talk is part of the Materials Chemistry Research Interest Group series.

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