Leveraging the synergy between experiment and computation to understand the origins of chalcogen bonding

Interactions between molecules are essential to life, with structural biology, the activity of enzymes and chemical processes reliant on these ubiquitous inter- and intramolecular forces. Inspired by Nature, chemists have strived to understand these interactions so that they can harness them for their own purposes. One area in which molecular interactions have been exploited is catalysis, however well understood interactions, such as hydrogen bonding or ion pairing are typically used. Catalysis is important for the synthesis of molecules as it can provide society with more efficient industrial processes that minimize energy consumption, waste production and the formation of harmful by-products. To discover new, more efficient, and selective ways to do catalysis, less conventional molecular interactions could be used, however an in-depth understanding of their properties and fundamental origins is first required.

'Chalcogen bonding' is one of these less conventional interactions, with computational work proposing that it has different fundamental origins to conventional interactions such as hydrogen bonding and ion pairing. This should lead to experimental differences, however, to date, this has not been systematically investigated. In addition, the computational work to date mostly focusses on a single class of chalcogen bond donor molecule, where the structures of molecule studied are not representative of those applied in catalysis.

This grant aims to discover the origins and properties of chalcogen bonding through a collaborative effort between experimental and computational chemists. Significantly, three different classes of chalcogen bond donor molecule that are representative of those used in catalysis will be investigated. This coordinated approach will provide new fundamental insights into this unconventional molecular interaction and direct future work towards the design of new, efficient and selective catalysts.