Molecular crystals represent a new front in the endeavor to achieve highperformance sorptive properties and gas transport. Our design exploits tetrahedral rigid molecules to construct porous frameworks. Two strategies were explored: the interaction of polyanions with difunctional organic cations and the self-recognition of organic functions through hydrogen bonds. In the first case tailored sub-nanometer channels with double helices of electrostatic charges governed the association and transport of CO2 molecules. The unique screwing dynamics of CO2 travelling along the ultramicropores with a single-file 106 step/s transport rate was revealed by in-situ 13C-NMR combined with CO2 DFT modelling. In the second case, carboxylic functions form dimers and sustain a flexible 3D framework. CO2 and Xe accommodation in the channels is revealed by synchrotron-light XRD and molecular dynamics. 129Xe NMR highlights gas dynamics while receiving the encoding of the shape and orientation of each visited cage. Chem. Sci. 2019,10, 730. Highlighted in Nature Nanotech.; J. Mater. Chem. 2018, 6, 14231.

Comotti, A. (2019). The Intriguing Dynamics of CO2 and Xe in Molecular Crystals: The Imprint of the Crystal Structure. In ICCOSS XXIV Abstract Booklet.

The Intriguing Dynamics of CO2 and Xe in Molecular Crystals: The Imprint of the Crystal Structure

Comotti, A
2019

Abstract

Molecular crystals represent a new front in the endeavor to achieve highperformance sorptive properties and gas transport. Our design exploits tetrahedral rigid molecules to construct porous frameworks. Two strategies were explored: the interaction of polyanions with difunctional organic cations and the self-recognition of organic functions through hydrogen bonds. In the first case tailored sub-nanometer channels with double helices of electrostatic charges governed the association and transport of CO2 molecules. The unique screwing dynamics of CO2 travelling along the ultramicropores with a single-file 106 step/s transport rate was revealed by in-situ 13C-NMR combined with CO2 DFT modelling. In the second case, carboxylic functions form dimers and sustain a flexible 3D framework. CO2 and Xe accommodation in the channels is revealed by synchrotron-light XRD and molecular dynamics. 129Xe NMR highlights gas dynamics while receiving the encoding of the shape and orientation of each visited cage. Chem. Sci. 2019,10, 730. Highlighted in Nature Nanotech.; J. Mater. Chem. 2018, 6, 14231.
poster
Porous materials, Molecular Crystals, NMR of gas, gas dynamic, Xe NMR
English
ICCOSS XXIV - 24th International Conference on the Chemistry of the Organic Solid State
2019
Comotti, A
ICCOSS XXIV Abstract Booklet
giu-2019
2019
none
Comotti, A. (2019). The Intriguing Dynamics of CO2 and Xe in Molecular Crystals: The Imprint of the Crystal Structure. In ICCOSS XXIV Abstract Booklet.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/264176
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