A Cambridge structural database search for entangled MOFS and the synthesis and analysis of the non-entangled counterparts of a set of entangled MOFs
type: CreativeWork
description: Metal-organic frameworks (MOFs) have become a fast-growing field of research in the areas of synthetic chemistry, crystal engineering, materials science and supramolecular chemistry in recent years. The synthesis and characterization of novel MOFs have been of particular interest to researchers around the world due to their potential in several applications, such as gas sorption and separation, drug delivery and catalysis. The focus and pursuit in the early stages of MOF research was to design materials with as large pore volumes as possible, which lead to the phenomenon called entanglement. Entanglement in MOFs, of which interpenetration is a subtype, refers to when networks within the same crystal structure cannot be hypothetically separated from one another without breaking chemical bonds. This has a significant impact on the porous nature, structure, and functional applications of MOFs. Thus, initially entanglement was viewed as undesirable, however, it has since been recognized that entanglement could be advantageous, since these MOFs may be more stable. The primary objective of this work was (i) to data mine the Cambridge Structural Database (CSD) for entangled MOFs and (ii) to investigate the structural, thermal and sorption properties of a set of non-entangled MOFs with their previously published isoreticular and entangled counterparts. The first section of this thesis, the computer-based section, presents the MOFs (not discriminating between entangled and non-entangled MOFs) belonging to seven different families extracted (using the CSD version 5.37 - May 2016 update) according to the search criteria used by Moghadam and Fairen-Jimenez et al. In this thesis, these seven families were updated using the CSD version 5.43 - April 2021. These families formed the basis sets from which entangled MOF structures were searched using search criteria based on intermolecular, non-bonded contacts such as hydrogen bonding, π–π and C–H⋯π interactions. The average of the tw…
abstract: Metal-organic frameworks (MOFs) have become a fast-growing field of research in the areas of synthetic chemistry, crystal engineering, materials science and supramolecular chemistry in recent years. The synthesis and characterization of novel MOFs have been of particular interest to researchers around the world due to their potential in several applications, such as gas sorption and separation, drug delivery and catalysis. The focus and pursuit in the early stages of MOF research was to design materials with as large pore volumes as possible, which lead to the phenomenon called entanglement. Entanglement in MOFs, of which interpenetration is a subtype, refers to when networks within the same crystal structure cannot be hypothetically separated from one another without breaking chemical bonds. This has a significant impact on the porous nature, structure, and functional applications of MOFs. Thus, initially entanglement was viewed as undesirable, however, it has since been recognized that entanglement could be advantageous, since these MOFs may be more stable. The primary objective of this work was (i) to data mine the Cambridge Structural Database (CSD) for entangled MOFs and (ii) to investigate the structural, thermal and sorption properties of a set of non-entangled MOFs with their previously published isoreticular and entangled counterparts. The first section of this thesis, the computer-based section, presents the MOFs (not discriminating between entangled and non-entangled MOFs) belonging to seven different families extracted (using the CSD version 5.37 - May 2016 update) according to the search criteria used by Moghadam and Fairen-Jimenez et al. In this thesis, these seven families were updated using the CSD version 5.43 - April 2021. These families formed the basis sets from which entangled MOF structures were searched using search criteria based on intermolecular, non-bonded contacts such as hydrogen bonding, π–π and C–H⋯π interactions. The average of the tw…
author: Bambiso, Lungelo Tervin
keywords: Chemistry
date published: 2024
date modified: 2026-07-22T22:23:19Z
provider: University of Cape Town
publisher: Networked Digital Library of Theses and Dissertations
type: WebPage
source organization: Department of Chemistry

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property ID: Handle
value: http://hdl.handle.net/11427/40745