title: Supramolecular binding and separation of hydrocarbons within a functionalized porous metal-organic framework.
abstract: 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.
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK.
authors.forename: Sihai
authors.initials: S
authors.lastname: Yang
authors.affiliation: The Chemical and Engineering Materials Division (CEMD), Neutron Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
authors.forename: Anibal J
authors.initials: AJ
authors.lastname: Ramirez-Cuesta
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK.
authors.forename: Ruth
authors.initials: R
authors.lastname: Newby
authors.affiliation: ISIS Neutron Facility, STFC Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, UK.
authors.forename: Victoria
authors.initials: V
authors.lastname: Garcia-Sakai
authors.affiliation: ISIS Neutron Facility, STFC Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, UK.
authors.forename: Pascal
authors.initials: P
authors.lastname: Manuel
authors.affiliation: ISIS Neutron Facility, STFC Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, UK.
authors.forename: Samantha K
authors.initials: SK
authors.lastname: Callear
authors.affiliation: Neutron Data Analysis and Visualization Division (NDAV), Neutron Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
authors.forename: Stuart I
authors.initials: SI
authors.lastname: Campbell
authors.affiliation: Diamond Light Source, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, UK.
authors.forename: Chiu C
authors.initials: CC
authors.lastname: Tang
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK.
authors.forename: Martin
authors.initials: M
authors.lastname: Schröder