Molecular Recognition as a Probe of Solvation Phenomena

在任何化学系统中，环境，通常是溶剂，在决定存在的分子种类的性质方面起着关键作用。因此，从生物学中的选择性分子识别和超分子自组装，到聚合物混合物的混合和化合物溶解度，溶剂化效应是过程的关键。然而，我们目前对不同溶剂体系作用差异的分子基础的理解仍处于初级水平。本提案的目的是开始剖析规则，支配溶剂化使用分子相互作用的系统研究在广泛的溶剂环境。分子识别是一个对溶剂特别敏感的过程，因此提供了一个独特的机会来直接量化影响溶剂化现象的因素，这些因素最终取决于溶剂和溶质之间分子间接触的自由能贡献。该建议是利用一系列合成探针，这些探针将在最具竞争力的溶剂中形成稳定的配合物，并结合高通量自动化仪器和基于溶剂混合物的方法，直接探测由溶剂化过程中涉及的许多不同相互作用的相互作用产生的集体涌现现象。了解溶剂如何在分子水平上起作用，对学术和工业化学界都具有重要的实用价值。

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.