Binding sites are at the heart of all host-guest systems, whether biological or chemical. When considering binding sites that form covalent bonds with the guest, we generally envision a single, highly specific binding motif. Through single-crystal X-ray crystallography, the dynamic binding of a guest that displays a variety of covalent binding motifs in a single site of adsorption is directly o...

Here we describe the inclusion of minor-groove binding drug pentamidine in its extended conformation into macrocyclic cavity water-soluble carboxylated pillar[5]arene. The artificial host–guest system is manifested as an ensemble three crystalline forms differing pillar[5]arene–pentamidine interaction mode, solvation type, and even stoichiometry. strong hydrogen bonds various types amidinium–ca...

A series of blue supramolecular polymers with different counterions based on host-guest interactions were developed for polymer light-emitting diodes. It was found that the counterions play important roles in the resulting materials' supramolecular interactions as well as the device performance.

The structural geometries of cucurbit[n]uril CB[n] with n = 6–9 and their complexes oseltamivir (OST) drug were obtained using the density functional theory computations. stationary points most stable confirmed vibrational frequency calculation. complexation energies electronic properties CB[n]/OST investigated. calculated results indicate that intermolecular interactions in all studied occur v...

ABSTRACT The synthesis of a novel supramolecular system comprising of branched polyethylenimine and cyclodextrin, is presented. The synthesis route is based on the self-assembly phenomena with the inclusion of solvent molecules. The systems are formed by a hydrogen-bonding network and host-guest type interactions between the building blocks. It was found that the native cyclodextrin and polyeth...

Despite their importance for material and life sciences, multivalent interactions between polymers and surfaces remain poorly understood. Combining recent achievements of synthetic chemistry and surface characterization, we have developed a well-defined and highly specific model system based on host/guest interactions. We use this model to study the binding of hyaluronic acid functionalized wit...

Semiconducting group 14 clathrates are inorganic host-guest materials with a close structural relationship to gas hydrates. Here we utilize this inherent structural relationship to derive a new class of porous semiconductor materials: noble gas filled group 14 clathrates (Ngx[M136], Ng = Ar, Kr, Xe and M = Si, Ge, Sn). We have carried out highlevel quantum chemical studies using periodic Local-...

Molecular machines leverage sub-nanometer level intermolecular forces and host–guest interactions to perform useful work observable at the macroscopic level. The development of molecular for past three decades has resulted in successful applications from switches, chemical sensing, actuators. However, application supramolecular chemistry energy production is rare been highly anticipated. This r...

We study the phase diagram and orientational ordering of guest liquid crystalline (LC) rods immersed in a quenched host made of a liquid crystalline polymer (LCP) matrix with mobile side chains. The LCP matrix lies below the glass transition of the polymer backbone. The side chains are mobile and can align to the guest rod molecules in a plane normal to the local LCP chain contour. A field theo...

Multicomponent, negatively charged supramolecular nanoparticles (SNPs) were formed by multivalent host-guest interactions without the need of a stopper in water and in PBS. Their size and stability are controlled owing to a balance of forces between attractive supramolecular and repulsive electrostatic interactions.