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

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

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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.

Original language	English
Pages (from-to)	13254-13257
Number of pages	4
Journal	Chemical Communications
Volume	58
Issue number	95
Early online date	10 Oct 2022
DOIs	https://doi.org/10.1039/d2cc04682b
Publication status	Published - 11 Dec 2022

Keywords

porous materials
crystal engineering
crystal structure prediction

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title = "Targeted Design of Porous Materials Without Strong, Directional Interactions",

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. ",

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AU - O'Shaughnessy, Megan

AU - Spackman, Peter R.

AU - Little, Marc A.

AU - Catalano, Luca

AU - James, Alex

AU - Day, Graeme M.

AU - Cooper, Andrew I.

PY - 2022/12/11

Y1 - 2022/12/11

N2 - 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.

AB - 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.

KW - porous materials

KW - crystal engineering

KW - crystal structure prediction

U2 - 10.1039/d2cc04682b

DO - 10.1039/d2cc04682b

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VL - 58

SP - 13254

EP - 13257

JO - Chemical Communications

JF - Chemical Communications

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Targeted Design of Porous Materials Without Strong, Directional Interactions

Abstract

Keywords

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