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Merging Ion Concentration Polarization between Juxtaposed Ion Exchange Membranes to Block the Propagation of the Polarization Zone

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Conformer interconversion in a switchable porous organic cage.

Kim E Jelfs¹, Florian Schiffmann, James T A Jones

¹Department of Chemistry and Centre for Materials Discovery, University of Liverpool, Crown Street, Liverpool, UK. k.jelfs@liv.ac.uk

Physical Chemistry Chemical Physics : PCCP

|October 18, 2011

Summary

This summary is machine-generated.

Porous organic cages can switch between porous and non-porous states. For imine cage CC1, conformer interconversion is key, with calculated barriers matching experimental data and reduced by solvent interactions.

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Microfluidic Pneumatic Cages: A Novel Approach for In-chip Crystal Trapping, Manipulation and Controlled Chemical Treatment

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Published on: July 12, 2016

Area of Science:

Materials Science
Supramolecular Chemistry
Computational Chemistry

Background:

Porous organic cages (POCs) exhibit dynamic properties, including reversible switching between porous and non-porous states.
Conformer interconversion in POC molecules is a critical factor influencing their solid-state behavior.

Purpose of the Study:

To investigate the role of conformer interconversion in the porous-to-non-porous switching of the imine cage molecule, CC1.
To computationally determine the activation barriers for interconversion in CC1.
To explore the influence of solvent interactions on these activation barriers.

Main Methods:

Density Functional Theory (DFT) calculations were employed to model the conformer interconversion process.
Calculated activation barriers were compared with experimentally determined values.

Main Results:

The calculated barriers for conformer interconversion in CC1 accurately reproduced experimentally observed values.
Computational analysis indicated that solvent molecules significantly reduce the activation energy barriers for interconversion.

Conclusions:

Conformer interconversion is a validated mechanism driving the solid-state switching behavior of porous organic cages like CC1.
Solvent-mediated interactions represent a key factor modulating the dynamic properties and switching capabilities of these materials.