Targeted design of porous materials without strong, directional interactions

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...

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Published inChemical communications (Cambridge, England) Vol. 58; no. 95; pp. 13254 - 13257
Main Authors O'Shaughnessy, Megan, Spackman, Peter R, Little, Marc A, Catalano, Luca, James, Alex, Day, Graeme M, Cooper, Andrew I
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 29.11.2022
Subjects
Bonding strength
Carbon dioxide
Crystal structure
Dichloromethane
Hydrogen bonding
Hydrogen bonds
Porous materials
Selective adsorption
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Summary: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 2 over N 2 , H 2 and CH 4 and a maximum CO 2 uptake of 74 cm 3 g −1 at 195 K. Calculations revealed that TSCl assembles via 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. This paper crosses the area of computational chemistry, supramolecular chemistry and materials to develop new porous materials.
Bibliography:For ESI and crystallographic data in CIF or other electronic format see DOI
https://doi.org/10.1039/d2cc04682b
2192388
Electronic supplementary information (ESI) available: For CSP datasets. CCDC
ObjectType-Article-1
SourceType-Scholarly Journals-1
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content type line 23
ISSN:1359-7345
1364-548X
DOI:10.1039/d2cc04682b