Targeted design of porous materials without strong, directional interactions

Megan O'Shaughnessy; Peter R Spackman; Marc A Little; Luca Catalano; Alex James; Graeme M Day; Andrew I Cooper

doi:10.1039/d2cc04682b

Targeted design of porous materials without strong, directional interactions

Chem Commun (Camb). 2022 Nov 29;58(95):13254-13257. doi: 10.1039/d2cc04682b.

Authors

Megan O'Shaughnessy¹, Peter R Spackman^{2

3

4}, Marc A Little¹, Luca Catalano¹, Alex James¹, Graeme M Day², Andrew I Cooper¹

Affiliations

¹ Materials Innovation Factory and Department of Chemistry, University of Liverpool, Liverpool, L7 3NY, UK. aicooper@liverpool.ac.uk.
² Computational System Chemistry, School of Chemistry, University of Southampton, Southampton, SO17 IBJ, UK. G.M.Day@soton.ac.uk.
³ Leverhulme Research Centre for Functional Materials Design, Department of Chemistry and Materials Innovation Factory, University of Liverpool, Liverpool, L7 3NY, UK.
⁴ Curtin Institute for Computation, School of Molecular and Life Sciences, Curtin University, PO Box U1987, Perth, Western Australia 6845, Australia.

PMID: 36367096
DOI: 10.1039/d2cc04682b

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 CO₂ over N₂, H₂ and CH₄ and a maximum CO₂ uptake of 74 cm³ 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.