Targeted design of porous materials without strong, directional interactions
Targeted design of porous materials without strong, directional interactions
A porous molecular crystal (TSCl) was found to crystallize from solution during the synthesis of tetrakis(4-sulfophenylmethane) from dichloromethane and water. Crystal structure prediction (CSP) allowed us to understand the driving force behind the formation of this porous TSCl phase and the intermolecular interactions that drive 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 at 195 K. Calculations revealed that TSCl assembles via a combination of weak hydrogen bonds and strong dispersive interactions. This illustrates that CSP can underpin new approaches to crystal engineering that do not involve more classical directional interactions, such as hydrogen bonding.
13254-13257
O'Shaughnessy, Megan
98cdcc69-45f1-49a7-bc8a-fd042828bedf
Spackman, Peter R
0b8d8f08-0b3b-45ce-8607-dafa10f28afe
Little, Marc A.
268d77e5-79dc-49ed-91da-2f3fe19299e9
Catalano, Luca
f3dad93e-1092-4f44-925a-cd012d4eda10
James, Alex
2d6dfc7f-85c4-4056-818d-799808e5e66e
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Cooper, Andrew I.
252b0212-4ed1-47ae-a8ea-6e745a95d2f4
10 October 2022
O'Shaughnessy, Megan
98cdcc69-45f1-49a7-bc8a-fd042828bedf
Spackman, Peter R
0b8d8f08-0b3b-45ce-8607-dafa10f28afe
Little, Marc A.
268d77e5-79dc-49ed-91da-2f3fe19299e9
Catalano, Luca
f3dad93e-1092-4f44-925a-cd012d4eda10
James, Alex
2d6dfc7f-85c4-4056-818d-799808e5e66e
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Cooper, Andrew I.
252b0212-4ed1-47ae-a8ea-6e745a95d2f4
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), .
(doi:10.1039/D2CC04682B).
Abstract
A porous molecular crystal (TSCl) was found to crystallize from solution during the synthesis of tetrakis(4-sulfophenylmethane) from dichloromethane and water. Crystal structure prediction (CSP) allowed us to understand the driving force behind the formation of this porous TSCl phase and the intermolecular interactions that drive 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 at 195 K. Calculations revealed that TSCl assembles via a combination of weak hydrogen bonds and strong dispersive interactions. This illustrates that CSP can underpin new approaches to crystal engineering that do not involve more classical directional interactions, such as hydrogen bonding.
Text
revised_submitted
- Accepted Manuscript
Text
d2cc04682b
- Accepted Manuscript
Text
supporting information
Restricted to Repository staff only
Request a copy
More information
Submitted date: 24 August 2022
Accepted/In Press date: 7 October 2022
e-pub ahead of print date: 10 October 2022
Published date: 10 October 2022
Additional Information:
Publisher Copyright:
© 2022 The Royal Society of Chemistry.
Identifiers
Local EPrints ID: 471382
URI: http://eprints.soton.ac.uk/id/eprint/471382
ISSN: 1359-7345
PURE UUID: e15ed07a-c45e-4b02-8883-7ddb4022dc7f
Catalogue record
Date deposited: 04 Nov 2022 17:37
Last modified: 06 Jun 2024 01:50
Export record
Altmetrics
Contributors
Author:
Megan O'Shaughnessy
Author:
Peter R Spackman
Author:
Marc A. Little
Author:
Luca Catalano
Author:
Alex James
Author:
Andrew I. Cooper
Download statistics
Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.
View more statistics
