Adsorption

Supramolecular chemistry

Engineering

Chemical physics

Stacking

Nuclear physics

Molecule

Chemical engineering

Intermolecular force

Acetylene

Physical chemistry

Physics

Organic chemistry

Metal-organic framework

Computational chemistry

Binding energy

Chemistry

Hydrogen bond

Nature Chemistry

Supramolecular interactions are fundamental to host–guest binding in many chemical and biological processes. Direct visualization of such supramolecular interactions within host–guest systems is extremely challenging, but crucial to understanding their function. We report a comprehensive study that combines neutron scattering, synchrotron X-ray and neutron diffraction, and computational modelling to define the detailed binding at a molecular level of acetylene, ethylene and ethane within the porous host NOTT-300. This study reveals simultaneous and cooperative hydrogen-bonding, π···π stacking interactions and intermolecular dipole interactions in the binding of acetylene and ethylene to give up to 12 individual weak supramolecular interactions aligned within the host to form an optimal geometry for the selective binding of hydrocarbons. We also report the cooperative binding of a mixture of acetylene and ethylene within the porous host, together with the corresponding breakthrough experiments and analysis of adsorption isotherms of gas mixtures.

Supramolecular binding and separation of hydrocarbons within a functionalized porous metal–organic framework