Weak bonding interactions, electronic structures and their significance for reactivity

在我们的研究计划中，我们准备了一系列相关的化合物，通过实验研究它们的性质和反应，然后进行计算研究来帮助解释实验。在这里，我们建议研究电子在合成小分子中的分布和键相互作用，以及在具有生物重要性的分子组装中，目的是了解稳定分子或组装的因素以及这对分子反应的影响。我们只有通过使用实验和计算技术才能得到答案。他说，虽然可以通过实验观察到对分子反应的影响，但原因只能通过复杂的计算来揭示。我们使用选定的化合物RNSO和RCNNR来研究反应性，其中R是修饰位置，因为它们分别显示了不寻常的成键相互作用和电子分布，在文献中没有得到太多关注。这些研究将使我们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。首先，通过生物相关分子组装中的成键相互作用，我们探测哪些因素具体导致了实验观察到的几何和排列。这些知识将对蛋白质和DNA结构测定领域的研究人员有用。

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.