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，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，我们建议研究小的合成分子内的电子和键合相互作用的分布，以及在生物学上重要的分子的组装，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。我们只能通过实验和计算两种方法来获得答案。 虽然对分子反应的影响可以通过实验观察到，但其原因只能通过复杂的计算来揭示。我们采用选定的化合物RNSO和RCNNR，其中R是改性的网站，我们的反应性的调查，因为这些表现出不寻常的分布的成键相互作用和电子，分别，并没有得到太多的关注，在文献中。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。 与生物相关分子组装成键的相互作用，我们探测哪些因素具体导致实验观察到的几何形状和安排。这些知识将有助于蛋白质和DNA结构测定领域的研究人员。

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.