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

利用实验和计算之间的协同作用来了解硫族键合的起源

• 批准号: EP/Y00244X/1
• 负责人: Mark Greenhalgh
• 金额: $ 21.1万
• 依托单位: University of Warwick
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2024
• 资助国家: 英国
• 起止时间: 2024 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FY00244X%2F1
• 关键词: Leveraging; synergy; between; experiment; computation; Leveraging; synergy; between; experiment; computation

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.

分子之间的相互作用对生命至关重要，结构生物学，酶的活性和依赖于这些无处不在的分子间和分子内力的化学过程。受自然的启发，化学家一直在努力理解这些互动，以便他们可以以自己的目的来利用它们。分子相互作用被利用的一个区域是催化，但是通常使用知识良好的相互作用，例如氢键或离子配对。催化对于合成分子很重要，因为它可以为社会提供更有效的工业过程，从而最大程度地减少能源消耗，废物生产和有害副产品的形成。要发现进行催化的新的，更高效和选择性的方法，首先需要使用较少传统的分子相互作用，但是对它们的性质和基本起源有深入的了解。“ chalcogen键合”是这些较不传统的相互作用之一，是计算工作之一，与传统互动具有不同的基本相互作用，例如与传统的互动相同的基础，例如水力发生和水的键合成配对。但是，这应该导致实验差异，但是迄今为止，这还没有系统地研究。此外，迄今为止的计算工作主要集中在单一类粘结键供体分子上，其中所研究的分子结构并不代表催化中应用的分子。该赠款旨在通过实验化学家和计算化学家之间的协作努力来发现chalcogen键的起源和特性。值得注意的是，将研究三种不同类别代表催化中使用者的chalcogen键供体分子。这种协调的方法将为这种非常规的分子相互作用提供新的基本见解，并将未来的工作直接用于设计新，高效和选择性的催化剂。