cg1c00138_si_001.pdf (594.64 kB)
Supramolecular Frameworks Constructed by Exclusion Complexes of Symmetric Dicyclohexanocucurbituril with Benzene Ring-Containing Guests
journal contributionposted on 2021-03-25, 18:35 authored by Yan-Mei Jin, Ye Meng, Xi-Nan Yang, Chun Zhu, Zhu Tao, Jing-Xin Liu, Pei-Hua Ma
Supramolecular interactions between symmetric dicyclohexanocucurbituril (CyH2Q) and five benzene ring-containing guests have been studied by various techniques, such as X-ray crystallography, 1H NMR spectroscopy, mass spectrometry, and quantum chemistry calculations. X-ray crystallography shows that the exclusion complexes of CyH2Q with guests generate supramolecular assemblies with multidimensional and multilevel frameworks. The supramolecular interactions include portal interactions between the negatively electrostatic potential portals of CyH2Q and the terminal groups of the guests, and the outer-surface interaction between the positively electrostatic potential outer surface of the CyH2Q and the benzene ring of the guests. In aqueous solution, the experimental data and quantum chemistry calculation results show that all the guests prefer exo binding with CyH2Q.