Jabłoński Mirosław
Faculty of Chemistry, Nicolaus Copernicus University in Toruń, Gagarina 7, 87-100 Torun, Poland.
Molecules. 2024 Jan 26;29(3):601. doi: 10.3390/molecules29030601.
The main topic of the article is to provide the characteristics of individual intermolecular interactions present between three lantern-like superphanes and the H2O, NH3, HF, HCN, and MeOH molecules trapped inside them. Despite the large cavity, the freedom of the trapped molecules is significantly limited by the presence of numerous interaction sites on the side chains of the superphane molecule. It is shown that the molecule trapped inside the superphane is stabilized mainly by only one or, less often, two strong hydrogen bonds involving the imino nitrogen atom, but QTAIM calculations also suggest the presence of many other intermolecular interactions, mainly hydrogen bonds involving imino or central hydrogen atoms from the side chains of the superphane molecule. Moreover, it is also shown that the structural simplification of the side chains does not significantly affect both the size of the superphane molecule and the obtained encapsulation energies, which is important in modeling this type of carceplexes. Noticeably, the parent superphane considered here was previously synthesized by the group of Qing He, so the results obtained will help in understanding this type and similar systems.
本文的主要主题是阐述三种灯笼状超环番与被困于其中的H₂O、NH₃、HF、HCN和MeOH分子之间存在的单个分子间相互作用的特征。尽管超环番具有较大的空腔，但被困分子的自由度因超环番分子侧链上众多相互作用位点的存在而受到显著限制。结果表明，被困于超环番内的分子主要通过仅一个（较少情况下为两个）涉及亚氨基氮原子的强氢键得以稳定，但量子拓扑原子理论（QTAIM）计算也表明存在许多其他分子间相互作用，主要是涉及超环番分子侧链上亚氨基或中心氢原子的氢键。此外，研究还表明，侧链的结构简化对超环番分子的大小和所获得的包封能均无显著影响，这对于这类包结配合物的建模很重要。值得注意的是，本文所考虑的母体超环番此前由清河团队合成，因此所获得的结果将有助于理解此类及类似体系。
