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Elusive supramolecular [4]pseudorotaxane of the 2:2 b-CD–coffee chlorogenic acid inclusion complex

What is it about?

The [4]pseudorotaxane of b-cyclodextrin (b-CD) with coffee chlorogenic acid (CGA) has been reported for the first time in CD inclusion complexes. The atomistic and thermodynamic insights of the trimodal and dimeric b-CD–CGA inclusion complexes are gained through single-crystal X-ray diffraction combined with DFT calculation.

Why is it important?

After over two decades of controversy on the b-CD–CGA inclusion complex, X-ray crystallography sheds light on the true binding mode in which the two symmetry-related CGA molecules are enclosed in a formed dimeric b-CD cavity. CGA is stabilized in the b-CD cavity through intermolecular H-bonding, hence improving its antioxidant property.

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Thammarat Aree
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