title: Cucurbit[7]uril host-guest complexes with small polar organic guests in aqueous solution.
abstract: The host-guest stability constants for the inclusion of a series of small neutral polar organic guests in cucurbit[7]uril (CB[7]) have been determined in aqueous solution by (1)H NMR titrations. The dependence of the stability constant on the nature of the guests indicates that hydrophobic and dipole-quadrupole interactions are responsible for the binding. The complexation-induced chemical shift changes in the guest proton resonances, coupled with energy-minimization calculations, suggest that the guests are located such that their dipole moment is aligned perpendicular with the quadrupole moment of the CB[7] host. The stability constants for acetone and acetophenone decrease in the presence of Na(+) or K(+) cations as a result of cation capping of the CB[7] portals.
authors.affiliation: Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, ON K7L 3N6, Canada.
authors.forename: Ian W
authors.initials: IW
authors.lastname: Wyman
authors.forename: Donal H
authors.initials: DH
authors.lastname: Macartney