Cooperative Binding of Cucurbit[<i>n</i>]urils and β‑Cyclodextrin to Heteroditopic Imidazolium-Based Guests Petra Branná Jarmila Černochová Michal Rouchal Petr Kulhánek Martin Babinský Radek Marek Marek Nečas Ivo Kuřitka Robert Vícha 10.1021/acs.joc.6b01564.s002 https://acs.figshare.com/articles/dataset/Cooperative_Binding_of_Cucurbit_i_n_i_urils_and_Cyclodextrin_to_Heteroditopic_Imidazolium-Based_Guests/3987156 Imidazolium-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. 2016-09-23 00:00:00 binding epitopes CB unit binding sites complex binding β- cyclodextrin Heteroditopic Imidazolium-Based Guests Imidazolium-based guests cationic moiety interaction adamantane site butyl site Cooperative Binding