Faculty of Chemistry, Weizmann Institute of Science, Rehovot, 7610001, Israel.
Department of Chemistry and RECETOX, Faculty of Science, Masaryk University, 625 00, Brno, Czech Republic.
Chemistry. 2019 Feb 1;25(7):1687-1690. doi: 10.1002/chem.201805973. Epub 2019 Jan 7.
The accumulated knowledge regarding molecular architectures is based on established, reliable, and accessible analytical tools that provide robust structural and functional information on assemblies. However, both the dynamicity and low population of noncovalently interacting moieties within studied molecular systems limit the efficiency and accuracy of traditional methods. Herein, the use of a saturation transfer-based NMR approach to study the dynamic binding characteristics of an anion to a series of synthetic receptors derived from bambusuril macrocycles is demonstrated. The exchange rates of BF are mediated by the side chains on the receptor (100 s <k <5000 s ), which play a critical role in receptor-anion binding dynamics. The signal amplification obtained with this approach allows for the identification of different types of intermolecular interactions between the receptor and the anion, something that could not have been detected by techniques hitherto used to study molecular assemblies. These findings, which are supported by a computational molecular dynamic study, demonstrate the uniqueness and added value of this NMR method.
关于分子结构的积累知识是基于已建立的、可靠的和可访问的分析工具，这些工具为组装体提供了强大的结构和功能信息。然而，在研究的分子系统中，非共价相互作用的部分的动态性和低浓度限制了传统方法的效率和准确性。本文展示了一种基于饱和转移的 NMR 方法在一系列源自杯芳烃大环的合成受体上研究阴离子与受体之间动态结合特性的应用。BF 的交换速率由受体上的侧链介导（100<k<5000s），这在受体-阴离子结合动力学中起着关键作用。该方法获得的信号放大允许识别受体和阴离子之间的不同类型的分子间相互作用，这是迄今为止用于研究分子组装体的技术无法检测到的。这些发现得到了计算分子动力学研究的支持，证明了这种 NMR 方法的独特性和附加值。
