AI Article Synopsis
- A new porous molecular crystal (TSCl) was synthesized using dichloromethane and water, linked to the creation of tetrakis(4-sulfophenylmethane).
- Crystal structure prediction (CSP) played a key role in understanding the interactions that lead to the formation of this unique porous structure.
- Gas sorption tests confirmed TSCl's selective CO adsorption with a high uptake at low temperatures, highlighting CSP's potential in crystal engineering beyond conventional hydrogen bonding.
Article Abstract
A porous molecular crystal (TSCl) was found to crystallise from dichloromethane and water during the synthesis of tetrakis(4-sulfophenylmethane). Crystal structure prediction (CSP) rationalises the driving force behind the formation of this porous TSCl phase and the intermolecular interactions that direct its formation. Gas sorption analysis showed that TSCl is permanently porous with selective adsorption of CO over N, H and CH and a maximum CO uptake of 74 cm g at 195 K. Calculations revealed that TSCl assembles a combination of weak hydrogen bonds and strong dispersion interactions. This illustrates that CSP can underpin approaches to crystal engineering that do not involve more intuitive directional interactions, such as hydrogen bonding.
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| http://dx.doi.org/10.1039/d2cc04682b | DOI Listing |
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