Crystal engineering and host-guest chemistry

Molecular aggregates involving host and guest molecules underpin the design and development of functional materials in areas as diverse as catalysis, targeted drug delivery and gas storage. In this project Professor Spackman  aims to facilitate the rationalisation and prediction of their properties and inspire future development of these important materials.

This research project expands the contribution to an increased understanding of intermolecular interactions and the properties of host-guest systems in the solid state, particularly organic clathrates and complexes formed by small molecules interacting with crown ethers. It exploits the techniques of modern structural chemistry using highly accurate X-ray diffraction data, complementary neutron diffraction experiments, quantum chemical and molecular dynamics calculations and computer graphics. A particular focus is on the properties, energetics and dynamics of guest molecules as a function of the changing electrostatic nature of the host systems.


  • Professor Bo Iversen, Aarhus University