Guest differentiation and fingerprinting based on the conformational diversity of a dynamic corannulene-based cage,Organic Chemistry Frontiers

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Guest differentiation and fingerprinting based on the conformational diversity of a dynamic corannulene-based cage
Organic Chemistry Frontiers ( IF 4.6 ) Pub Date : 2023-01-24 , DOI: 10.1039/d2qo02028a
Chengyuan Shao ₁ , Yani Zhao ₁ , Senkai Han ₁ , Fu Huang _{1,

2} , Weijie Guo ₁ , Hua Jiang ₁ , Ying Wang ₁

Affiliation

The differentiation of chemical species of interest, particularly those that are structurally similar, is very challenging. Here, we report that a corannulene-based cage characterized by conformational diversity can differentiate guest molecules by utilizing the coefficients of conformational distribution upon encapsulating the different guests. Furthermore, the coefficients can be used along with the ¹H NMR chemical shifts of the complexes to provide a two- or multiple-dimensional parameter to efficiently fingerprint guest molecules, which can be utilized further for identifying different guests. A distinct feature of such differentiation is that it focuses on the molar ratio of different cage conformers, thus simplifying the guest comparisons/identifications. This work offers new insights into molecular cages with dynamic behavior and their potential application in molecular identification.

中文翻译：

基于动态环烯基笼的构象多样性的客体区分和指纹识别

区分感兴趣的化学物种，尤其是那些结构相似的化学物种，非常具有挑战性。在这里，我们报告了一种以构象多样性为特征的基于环烯的笼子可以通过封装不同客体时利用构象分布系数来区分客体分子。此外，系数可以与¹配合物的 H NMR 化学位移提供二维或多维参数以有效地对客体分子进行指纹识别，可进一步用于识别不同的客体。这种差异化的一个显着特征是它侧重于不同笼构象异构体的摩尔比，从而简化了客体比较/识别。这项工作为具有动态行为的分子笼及其在分子鉴定中的潜在应用提供了新的见解。

更新日期：2023-01-24

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