Engineering Cavity Space in Metal-Organic Cages

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• Dr Jamie Lewis, Imperial College London
• Wednesday 18 May 2022, 13:00-14:00
• TBC.

If you have a question about this talk, please contact Josh Makepeace.

MSBC Seminar

Metal-organic cages (MOCs) are functional host architectures of intense interest for applications in catalysis, sensing and stabilisation of reactive species, amongst others. The vast majority of MOCs reported employ symmetrical ligands to facilitate the self-assembly process, as lower symmetry ligands have the potential to form mixtures of isomeric products. Control of this self-assembly process, however, would allow access to more structurally sophisticated architectures, with implications for advanced functionality and guest-binding selectivity. We have successfully used both geometric and steric design parameters to selectively induce the formation of single Pd2L4 cage isomers assembled from ditopic ligands lacking bilateral symmetry. DFT calculations show an appreciable difference in relative energies between cage isomers in experimentally successful cases of self-assembly (i.e. where only a single isomer was formed) whilst essentially isoenergetic isomers were found when the self-assembly was unsuccessful (i.e. a mixture of two or more isomers was obtained). Ongoing work in this area is focused on extending our toolbox of design principles for accessing complex, low-symmetry MOCs, and exploiting the observed correlation between experimental and computational results to allow in silico analysis for effective computational forecasting to aid in the design of future systems.

This talk is part of the School of Chemistry Seminars series.

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