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

分子之间的相互作用对生命是必不可少的，结构生物学、酶的活性和化学过程依赖于这些普遍存在的分子间和分子内力。受自然的启发，化学家们一直在努力了解这些相互作用，以便他们能够利用它们来达到自己的目的。分子相互作用被利用的一个领域是催化，然而通常使用的是众所周知的相互作用，如氢键或离子配对。催化对于分子的合成很重要，因为它可以为社会提供更有效的工业过程，最大限度地减少能源消耗、废物产生和有害副产品的形成。为了发现新的、更有效、更有选择性的催化方法，可以使用不那么传统的分子相互作用，但首先需要深入了解它们的性质和基本来源。硫键是这些不太传统的相互作用之一，计算工作表明，它与氢键和离子对等传统相互作用有不同的基本来源。这应该会导致实验上的差异，然而，到目前为止，这还没有得到系统的研究。此外，到目前为止的计算工作主要集中在一类硫族键供体分子上，其中所研究的分子结构不能代表那些应用于催化剂的分子。这项资助旨在通过实验和计算化学家的合作努力来发现硫族键的起源和性质。值得注意的是，三种不同类别的硫键给体分子将被研究，它们是那些用于催化的分子的代表。这种协调的方法将为这种非传统的分子相互作用提供新的基本见解，并指导未来设计新的、高效的和选择性的催化剂的工作。

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.