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

Sihai Yang; Anibal J Ramirez-Cuesta; Ruth Newby; Victoria Garcia-Sakai; Pascal Manuel; Samantha K Callear; Stuart I Campbell; Chiu C Tang; Martin Schröder

doi:10.1038/nchem.2114

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

Sihai Yang, Anibal J Ramirez-Cuesta, Ruth Newby, Victoria Garcia-Sakai, Pascal Manuel, Samantha K Callear, Stuart I Campbell, Chiu C Tang, Martin Schröder

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	121-129
Number of pages	9
Journal	Nature Chemistry
Volume	7
Issue number	2
DOIs	https://doi.org/10.1038/nchem.2114
Publication status	Published - 1 Dec 2014

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10.1038/nchem.2114

CCDC 1028621: Experimental Crystal Structure Determination
Yang, S. (Contributor), Ramirez-Cuesta, A. J. (Contributor), Newby, R. (Contributor), Garcia-Sakai, V. (Contributor), Manuel, P. (Contributor), Callear, S. K. (Contributor), Campbell, S. I. (Contributor), Tang, C. C. (Contributor) & Schroder, M. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2015
DOI: 10.5517/cc13jcbb, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc13jcbb&sid=DataCite
Dataset
CCDC 1028620: Experimental Crystal Structure Determination
Yang, S. (Contributor), Ramirez-Cuesta, A. J. (Contributor), Newby, R. (Contributor), Garcia-Sakai, V. (Contributor), Manuel, P. (Contributor), Callear, S. K. (Contributor), Campbell, S. I. (Contributor), Tang, C. C. (Contributor) & Schroder, M. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2014
DOI: 10.5517/cc13jc99, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc13jc99&sid=DataCite
Dataset
CCDC 1028617: Experimental Crystal Structure Determination
Yang, S. (Contributor), Ramirez-Cuesta, A. J. (Contributor), Newby, R. (Contributor), Garcia-Sakai, V. (Contributor), Manuel, P. (Contributor), Callear, S. K. (Contributor), Campbell, S. I. (Contributor), Tang, C. C. (Contributor) & Schroder, M. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2014
DOI: 10.5517/cc13jc66, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc13jc66&sid=DataCite
Dataset

Cite this

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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.",

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AU - Yang, Sihai

AU - Ramirez-Cuesta, Anibal J

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AU - Garcia-Sakai, Victoria

AU - Manuel, Pascal

AU - Callear, Samantha K

AU - Campbell, Stuart I

AU - Tang, Chiu C

AU - Schröder, Martin

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AB - 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.

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JO - Nature Chemistry

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

Abstract

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Datasets

CCDC 1028621: Experimental Crystal Structure Determination

CCDC 1028620: Experimental Crystal Structure Determination

CCDC 1028617: Experimental Crystal Structure Determination

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