Targeted design of porous materials without strong, directional interactions

O'Shaughnessy, Megan, Spackman, Peter R, Little, Marc A, Catalano, Luca, James, Alex, Day, Graeme M and Cooper, Andrew I
(2022) Targeted design of porous materials without strong, directional interactions. CHEMICAL COMMUNICATIONS, 58 (95). pp. 13254-13257.

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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<sub>2</sub> over N<sub>2</sub>, H<sub>2</sub> and CH<sub>4</sub> and a maximum CO<sub>2</sub> uptake of 74 cm<sup>3</sup> g<sup>-1</sup> at 195 K. Calculations revealed that TSCl assembles <i>via</i> 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.

Item Type: Article
Uncontrolled Keywords: 3402 Inorganic Chemistry, 34 Chemical Sciences
Divisions: Faculty of Science and Engineering > School of Physical Sciences
Depositing User: Symplectic Admin
Date Deposited: 27 Feb 2023 09:57
Last Modified: 22 Jun 2024 16:16
DOI: 10.1039/d2cc04682b
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