Molecular Recognition as a Probe of Solvation Phenomena

In any chemical system, the environment, usually the solvent, plays a key role in determining the properties of the molecular species present. Thus solvation effects are key in processes that range from selective molecular recognition in biology and supramolecular self-assembly, to mixing in polymer blends and compound solubility. However, our current understanding of the molecular basis for the differences in the action of different solvent systems remains at a rudimentary level. The aim of this proposal is to begin to dissect the rules that govern solvation using systematic studies of molecular interactions in a wide range of solvent environments. Molecular recognition is a process that is particularly sensitive to solvent and therefore provides a unique opportunity to quantify directly the factors that govern solvation phenomena that ultimately depend on the free energy contribution of the intermolecular contacts between solvent and solute. The proposal is to exploit a range of synthetic probes that will form stable complexes in even the most competitive solvents in conjunction with high throughput automated instrumentation and an approach based on solvent mixtures to directly probe collective emergent phenomena that arise from the interplay of the many different interactions involved in the solvation process. An understanding of how solvents work at a molecular level would be of significant practical utility to both the academic and industrial chemistry community.