Weak bonding interactions, electronic structures and their significance for reactivity

在我们的研究计划中，我们准备了一组相关的化合物，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，我们建议研究电子的分布和键的相互作用在小的合成分子以及在生物学上重要的分子组装中，目的是了解稳定分子或组装的因素及其对分子反应的影响。我们只有同时运用实验和计算技术才能得到答案。虽然对分子反应的影响可以通过实验观察到，但其原因只有通过复杂的计算才能发现。我们选择了化合物RNSO和RCNNR，其中R是修饰位点，用于我们的反应性研究，因为它们分别表现出罕见的键相互作用和电子分布，并且在文献中没有得到太多关注。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。与键的相互作用在组装的生物相关的分子，我们探索哪些因素具体导致实验观察到的几何形状和安排。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.