Machine learning of isomerization in porous molecular frameworks: exploring functional group pair distance distributions

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Nurhuda, M, Hafidh, Y, Dogan, C, Packwood, D, Perry, CC ORCID: https://orcid.org/0000-0003-1517-468X and Addicoat, MA ORCID: https://orcid.org/0000-0002-5406-7927, 2023. Machine learning of isomerization in porous molecular frameworks: exploring functional group pair distance distributions. Inorganic Chemistry Frontiers. ISSN 2052-1553

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Official URL: https://doi.org/10.1039/d3qi01065a

Abstract

Molecular Framework Materials (MFMs), including Metal Organic Frameworks (MOFs), Covalent Organic Frameworks (COFs) and their discrete equivalents, Metal Organic Polyhedra (MOPs) and Porous Organic Cages (POCs) are porous materials, composed of molecular fragments, bound in one of many topologies. MFMs have a wide variety of potential and realised adsorption applications. In order to design an ideal framework material for a particular application, the composition of molecular fragments is not the only factor, but the arrangement of the those fragments is also important, especially when the fragments (molecular building blocks) are chemically functionalized and lack symmetry. As has been observed in metal organic frameworks, the flexibility and absorption properties may differ greatly when altering the orientation of the building units or changing the position of functional groups. However, although the position of the functional groups has a great influence on a targeted property, studies on functional group arrangements have only been performed on a small set of MOF structures. In this contribution, we develop a fingerprint/descriptor for optimising functionalized molecular framework structures using machine learning. We begin from the perspective of a molecular framework structure described as a collection of discrete pore shapes. To describe the chemical environment of the pore, we derive a fingerprint based on the occurrence of pairwise distances between functional groups in each pore. We present the possibilities of functional group arrangements in the 14 most common pore shapes, created by ditopic (2-connected) linkers. The method to enumerate and identify possible isomers is explained. Finally the performance of the fingerprint on predicting guest molecule binding energy is demonstrated.

Item Type:	Journal article
Publication Title:	Inorganic Chemistry Frontiers
Creators:	Nurhuda, M., Hafidh, Y., Dogan, C., Packwood, D., Perry, C.C. and Addicoat, M.A.
Publisher:	Royal Society of Chemistry (RSC)
Date:	28 July 2023
ISSN:	2052-1553
Identifiers:	Number Type 10.1039/d3qi01065a DOI 1789642 Other
Rights:	© Royal Society of Chemistry 2023. Open Access Article. Published on 28 July 2023. Downloaded on 8/7/2023 10:26:31 AM. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Divisions:	Schools > School of Science and Technology
Record created by:	Linda Sullivan
Date Added:	08 Aug 2023 09:30
Last Modified:	08 Aug 2023 09:30
URI:	https://irep.ntu.ac.uk/id/eprint/49521