Weak bonding interactions, electronic structures and their significance for reactivity

弱键合相互作用、电子结构及其对反应性的意义

• 批准号: 229811-2006
• 负责人: Muchall, Heidi
• 金额: $ 2.4万
• 依托单位: Concordia University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2006
• 资助国家: 加拿大
• 起止时间: 2006-01-01 至 2007-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=335905
• 关键词: Weak; bonding; interactions; electronic; structures

In our research program, we prepare a set of related compounds, study their properties and reactions experimentally, and then perform computational studies to help interpret the experiments. Here, we propose to study the distribution of electrons and bonding interactions within small synthetic molecules as well as in assemblies of biologically important molecules with the aim to gain understanding into factors that stabilize a molecule or an assembly and the effect this has on the molecule's reactions. We will obtain answers only from employing both experimental and computational techniques.    While the effects on a molecule's reaction can be observed experimentally, the reasons are only uncovered through sophisticated calculations. We employ selected compounds RNSO and RCNNR, where R is the site of modification, for our investigations on reactivity, because these exhibit uncommon distributions of bonding interactions and electrons, respectively, and have not received much attention in the literature. These studies will give insight into fundamental aspects of reactivity and will further our knowledge towards a detailed understanding into how enzymes work.    With bonding interactions in assemblies of biologically relevant molecules we probe which factors specifically lead to the experimentally observed geometries and arrangements. This knowlege will be useful to researchers in the area of protein and DNA structure determination.

在我们的研究计划中，我们准备了一组相关化合物，通过实验研究它们的性质和反应，然后进行计算研究以帮助解释实验。在这里，我们建议研究小合成分子内以及生物学重要分子组装体中的电子分布和键合相互作用，旨在了解稳定分子或组装体的因素及其对分子反应的影响。我们只能通过采用实验和计算技术来获得答案。    虽然可以通过实验观察对分子反应的影响，但只能通过复杂的计算才能揭示其原因。我们使用选定的化合物 RNSO 和 RCNNR（其中 R 是修饰位点）来研究反应性，因为它们分别表现出不常见的键合相互作用和电子分布，并且在文献中没有受到太多关注。这些研究将深入了解反应性的基本方面，并将进一步加深我们对酶如何工作的详细了解。    通过生物相关分子组装体中的键合相互作用，我们探究了哪些因素具体导致了实验观察到的几何形状和排列。这些知识对于蛋白质和 DNA 结构测定领域的研究人员将很有用。