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- W2102886404 abstract "Viologens readily thread bis-p-phenylene crown ethers to form [2]pseudorotaxanes. However, the binding of sterically hindered 3,3′-dimethylviologens is very weak. Density functional theory (DFT) calculations indicated that the additional energy cost of “flattening” is substantial, 55 kJ mol−1, and prevents the formation of a stable host–guest complex. The structures of [2]pseudorotaxanes determined by X-ray crystallography are in good agreement with the NMR characterisation and DFT results. Their association constants and thermodynamic parameters in solution were measured by using a dilution method and, for the first time, by host–guest nuclear Overhauser effect (NOE) correlations. The NOE approach was subsequently applied to study the sterically hindered analogues and it was shown that the binding in 3,3′-dimethyl-N,N-dibenzyl [2]pseudorotaxane is by 8.5 kJ mol−1 weaker than in its regular analogue. The proposed technique helps to quantify weak interactions in [2]pseudorotaxanes and can be applied to other host-guest complexes." @default.
- W2102886404 created "2016-06-24" @default.
- W2102886404 creator A5046010596 @default.
- W2102886404 creator A5057517511 @default.
- W2102886404 creator A5073727743 @default.
- W2102886404 date "2013-12-02" @default.
- W2102886404 modified "2023-10-17" @default.
- W2102886404 title "Evaluation of Weak Interactions in [2]Pseudorotaxanes" @default.
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- W2102886404 doi "https://doi.org/10.1002/cphc.201300871" @default.
- W2102886404 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24399801" @default.
- W2102886404 hasPublicationYear "2013" @default.
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