Department of Chemistry and Biotechnology, Tallinn University of Technology, Akadeemia tee 15, 12618 Tallinn, Estonia.
Chemical Physics Laboratory, National Institute of Chemical Physics and Biophysics, Akadeemia tee 23, 12618 Tallinn, Estonia.
Chem Commun (Camb). 2020 Nov 24;56(93):14645-14648. doi: 10.1039/d0cc06817a.
NMR spectroscopy and DFT modeling studies of chiral cyclohexanohemicucurbit[12]uril indicate that the macrocycle adopts a concave octagonal shape with two distinct conformational flexibilities in solution. Methylene bridge flipping occurs at temperatures above 265 K, while urea monomers rotate at temperatures above 308 K, resulting in the loss of confined space within the macrocycle.
NMR 光谱和 DFT 建模研究手性环己烷半杯[12]冠醚表明，该大环在溶液中采用具有两个不同构象灵活性的凹八边形形状。亚甲基桥翻转发生在 265 K 以上的温度下，而脲单体在 308 K 以上的温度下旋转，导致大环内受限空间的丧失。
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