2022
DOI: 10.1021/acs.jpcb.2c00728
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Solubility of Hydrophobes into Macrocyclic Hosts

Abstract: The intrinsic nature of macrocyclic molecules to preferentially absorb a specific solute has been opening up supramolecular chemistry. Nevertheless, the determinant factor with molecular perspectives in promoting host–guest complexations remains inconclusive, due to the lack of rigorous thermodynamic examination on the guest solubility inside the host. Here, we quantify the solute–solvent energetic and entropic contributions between the end states and on the docking route during inclusion of noble gases in cuc… Show more

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Cited by 3 publications
(2 citation statements)
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“…Replacing the high-energy water may thus render it energetically favorable for other guests to enter the cavity. The hydration structure on the surface of cucurbituril cages has also been found to influence the binding properties of noble-gas guests …”
Section: Introductionmentioning
confidence: 99%
See 1 more Smart Citation
“…Replacing the high-energy water may thus render it energetically favorable for other guests to enter the cavity. The hydration structure on the surface of cucurbituril cages has also been found to influence the binding properties of noble-gas guests …”
Section: Introductionmentioning
confidence: 99%
“…The hydration structure on the surface of cucurbituril cages has also been found to influence the binding properties of noble-gas guests. 57 Despite the above remarks and the abundance of water in biological solvents, water molecules have received relatively little attention in the XBS community. 18,20,22 This suggests that further studies of cryptophanes in explicit water solutions are in place.…”
Section: ■ Introductionmentioning
confidence: 99%