Kinetic–thermodynamic correlation of conformational changes in ammonium complexes of a flexible naphthocage,Chemical Science

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Kinetic–thermodynamic correlation of conformational changes in ammonium complexes of a flexible naphthocage
Chemical Science ( IF 7.6 ) Pub Date : 2024-08-30 , DOI: 10.1039/d4sc02831g
Shan He _{1,

2} , Mao Quan _{2,

3} , Liu-Pan Yang ₂ , Ho Yu Au-Yeung ₁ , Wei Jiang ₂

Affiliation

Conformational changes in non-covalent complexes are of fundamental importance to many chemical and biological processes. Yet, these low-energy structural changes are usually fast and difficult to monitor, which poses challenges in their detailed kinetic understanding. The correlation between kinetics and thermodynamics of the conformational change of a model supramolecular system featuring a flexible naphthocage and quaternary ammonium guests is described in this work. Guest binding initially locks the host in two major conformations, which then equilibrates over time to the more stable conformer. The overall rate of the system to attain conformational equilibrium is found to inversely correlate with the thermodynamic stability of the host–guest complexes, and hence not only can the kinetic parameters of the conformational exchange be predicted from the easily obtainable thermodynamic data, but the kinetic profile can also be rationalized by using the structural properties of the different guests.

中文翻译：

柔性萘环铵络合物构象变化的动力学-热力学相关性

非共价复合物的构象变化对于许多化学和生物过程至关重要。然而，这些低能结构变化通常快速且难以监测，这对详细的动力学理解提出了挑战。这项工作描述了具有柔性萘环和季铵客体的模型超分子系统构象变化的动力学和热力学之间的相关性。客体结合最初将宿主锁定在两种主要构象中，然后随着时间的推移平衡到更稳定的构象异构体。研究发现系统达到构象平衡的总体速率与主客体复合物的热力学稳定性成反比，因此不仅可以从容易获得的热力学数据中预测构象交换的动力学参数，而且还可以从动力学参数中预测构象交换的动力学参数。轮廓也可以通过使用不同客人的结构特性来合理化。

更新日期：2024-08-30

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