Evaluating the landscape of o-hole intermolecular interactions

The project will use the Cambridge Structural Database (CSD) to identify a class of intermolecular interactions known as o-hole interactions in crystal structures. These interactions will be classified geometrically and their geometric trends assessed. These studies will be complemented with computational studies of the interaction energies, using a methodology in which computationally inexpensive calculations can be conducted after benchmarking against higher level calculations.

We aim to establish a new database within the CSD that contains crystal structures with these interactions and enable information on interaction energies to be available alongside the geometries. The aim would then be to make this database accessible as a future resource for researchers.

The project is jointly funded and supervised by the Cambridge Crystallographic Data Centre.