小分子在单个或双环[18]碳环内的捕获。
Trapping of Small Molecules within Single or Double Cyclo[18]carbon Rings.
机构信息
Faculty of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland.
Department of Chemistry and Biochemistry, Utah State University Logan, Logan, UT 84322, USA.
出版信息
Molecules. 2023 Feb 25;28(5):2157. doi: 10.3390/molecules28052157.
The encapsulation of a set of small molecules, H, CO, CO, SO, and SO, by a circular C ring is investigated by quantum calculations. These ligands lie near the center of the ring but, with the exception of H, are disposed roughly perpendicular to the ring plane. Their binding energies with the C vary from 1.5 kcal/mol for H up to 5.7 kcal/mol for SO, and the bonding is dominated by dispersive interactions spread over the entire ring. The binding of these ligands on the outside of the ring is weaker but allows the opportunity for each to bond covalently with the ring. A pair of C units lie parallel to one another. This pair can bind each of these ligands in the area between them with only small perturbations of the double ring geometry. The binding energies of these ligands to this double ring configuration are amplified by some 50% compared to the single ring systems. The presented data concerning the trapping of small molecules may have larger implications regarding hydrogen storage or air pollution reduction.
用量子计算研究了一组小分子 H、CO、CO、SO 和 SO 被一个圆形 C 环包裹的情况。这些配体位于环的中心附近，但除了 H 之外，它们大致垂直于环平面排列。它们与 C 的结合能从 H 的 1.5 kcal/mol 到 SO 的 5.7 kcal/mol 不等，键合主要由分散相互作用主导，分布在整个环上。这些配体在环外的结合较弱，但允许它们各自与环发生共价键合。一对 C 单元彼此平行。这对 C 单元可以在彼此之间的区域内结合这些配体中的每一个，而双环几何结构只有很小的扰动。与单环系统相比，这些配体与这种双环构型的结合能放大了约 50%。关于捕获小分子的数据可能对氢气储存或减少空气污染有更大的影响。
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