The behavior of molecules confined to small spaces is fascinating chemistry and lies at the heart of signaling processes in biology. Our approach to confinement is through reversible encapsulation of small molecules in synthetic containers. We show that confinement leads to amplified reactivities in bimolecular reactions, stabilization of otherwise reactive species, and limitation in motions that create new stereochemical arrangements. The isolation of molecules from solvent makes for manageable computations and has stimulated theorist to examine reaction details in the limited space. Transition states for reactions and rearrangements can be calculated, the effects of (de)solvation can be evaluated and the magnetic properties of the containers can be compared with experimental observations. Finally, we outline several potential applications, including entanglement chemistry and the use of isomers in data storage.

中文翻译：

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受限分子：小空间内的实验与理论相遇

受限于小空间的分子行为是迷人的化学，是生物学信号传导过程的核心。我们的限制方法是通过将小分子可逆地封装在合成容器中。我们表明，限制会导致双分子反应中的反应性放大、其他反应性物质的稳定以及产生新立体化学排列的运动的限制。分子与溶剂的分离使得计算易于管理，并激发了理论家在有限的空间内研究反应细节。可以计算反应和重排的过渡态，可以评估（去）溶剂化的影响，并且可以将容器的磁性与实验观察结果进行比较。最后，我们概述了几个潜在的应用，