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- Title
An Insight into Adaptive Deformation of Rigid Cucurbit[6]uril Host in Symmetric [2]Pseudorotaxanes.
- Authors
Li, Fei‐ze; Mei, Lei; Wu, Qun‐yan; Tian, Yin; Hu, Kong‐qiu; Ge, Yun‐chen; Liu, Ning; Gibson, John K.; Chai, Zhi‐fang; Shi, Wei‐qun
- Abstract
We here report for the first time on the guest‐dependent structural deformation of a symmetrical rigid cucurbit[6]uril (CB[6]) host in symmetrically well‐defined supramolecular entities, that is, [2]pseudorotaxanes of different sizes, which is proved by NMR, infrared (IR) and Raman spectroscopies, and single‐crystal analysis, to be an adaptive response of the macrocyclic host to bipyridinium guests with varying axles. Detailed analyses by quantum‐mechanical (QM) calculations on this adaptive supramolecular systems provide an insight into the intrinsic nature of underlying host–guest interactions for adaptive response of CB[6] host, which reveal that the deformation for [2]pseudorotaxane with a shorter pentamethylene (C5) axle is largely attributed to the strong orbital interactions between CB[6] and guests, while those for [2]pseudorotaxane longer axles are mainly dispersion interactions.
- Subjects
CUCURBITURIL; RAMAN spectroscopy; BIPYRIDINIUM compounds; SUPRAMOLECULAR chemistry; ELECTRIC potential
- Publication
European Journal of Organic Chemistry, 2018, Vol 2018, Issue 32, p4426
- ISSN
1434-193X
- Publication type
Article
- DOI
10.1002/ejoc.201800964