牛津大学Paul D. Beer研究团队近日取得一项新成果。经过不懈努力，他们的最新研究提出了用于阴离子或阳离子识别的两性硫键和卤键轮烷。相关论文于2025年2月20日发表于国际顶尖学术期刊《自然-化学》杂志上。

利用各向异性极化碲或碘原子固有的两性性质，小组证明了带电客体识别的概念证明，其中相同的中性宿主结构仅通过其氯或卤素供体原子结合阳离子或阴离子。通过广泛的¹H核磁共振滴定实验和计算密度泛函理论研究，一个含硫键（ChB）和卤素键（XB）机械互锁[2]轮烷分子库，包括全ChB和混合ChB/XB[2]轮烷的重要例子，被证明可以作为lewis -酸性或lewis -碱性多齿宿主进行选择性卤化物阴离子和金属阳离子结合。值得注意的是，利用原子固有的两性特征进行阳离子或阴离子识别的战略目的，构成了超分子主客体化学以前未开发的领域的开始。

据介绍，寄主分子在许多生物和环境过程中的基本作用刺激了寄主分子对带电物种识别的不断增长的需求。

附：英文原文

Title: Amphoteric chalcogen-bonding and halogen-bonding rotaxanes for anion or cation recognition

Author: Tse, Yuen Cheong, Docker, Andrew, Marques, Igor, Flix, Vtor, Beer, Paul D.

Issue&Volume: 2025-02-20

Abstract: The ever-increasing demand in the development of host molecules for the recognition of charged species is stimulated by their fundamental roles in numerous biological and environmental processes. Here, capitalizing on the inherent amphoteric nature of anisotropically polarized tellurium or iodine atoms, we demonstrate a proof of concept in charged guest recognition, where the same neutral host structure binds both cations or anions solely through its chalcogen or halogen donor atoms. Through extensive 1H nuclear magnetic resonance titration experiments and computational density functional theory studies, a library of chalcogen-bonding (ChB) and halogen-bonding (XB) mechanically interlocked [2]rotaxane molecules, including seminal examples of all-ChB and mixed ChB/XB [2]rotaxanes, are shown to function as either Lewis-acidic or Lewis-basic multidentate hosts for selective halide anion and metal cation binding. Notably, the exploitation of the inherent amphoteric character of an atom for the strategic purpose of either cation or anion recognition constitutes the inception of a previously unexplored area of supramolecular host–guest chemistry.

DOI: 10.1038/s41557-025-01742-x

Source: https://www.nature.com/articles/s41557-025-01742-x