Weak bonding interactions, electronic structures and their significance for reactivity

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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.