jo6b01564_si_002.cif (29.18 kB)
Cooperative Binding of Cucurbit[n]urils and β‑Cyclodextrin to Heteroditopic Imidazolium-Based Guests
dataset
posted on 2016-09-23, 00:00 authored by Petra Branná, Jarmila Černochová, Michal Rouchal, Petr Kulhánek, Martin Babinský, Radek Marek, Marek Nečas, Ivo Kuřitka, Robert VíchaImidazolium-based
guests containing two distinct binding epitopes
are capable of binding β-cyclodextrin and cucurbit[6/7]uril
(CB) simultaneously to form heteroternary 1:1:1 inclusion complexes.
In the final configuration, the hosts occupy binding sites disfavored
in the binary complexes because of the chemically induced reorganization
of the intermediate 1:1 aggregate. In addition, the reported guests
are capable of binding two CBs to form either 1:2 or 1:1:1 ternary
assemblies despite consisting of a single cationic moiety. Whereas
the adamantane site binds CB solely via hydrophobic interactions,
the CB unit at the butyl site is stabilized by a combination of hydrophobic
and ion–dipole interactions.