eprintid: 10195210
rev_number: 6
eprint_status: archive
userid: 699
dir: disk0/10/19/52/10
datestamp: 2024-07-30 07:49:49
lastmod: 2024-07-30 07:49:49
status_changed: 2024-07-30 07:49:49
type: article
metadata_visibility: show
sword_depositor: 699
creators_name: Glasby, Lawson T
creators_name: Cordiner, Joan L
creators_name: Cole, Jason C
creators_name: Moghadam, Peyman Z
title: Topological Characterization of Metal–Organic Frameworks: A Perspective
ispublished: inpress
divisions: UCL
divisions: B04
divisions: F43
note: This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
abstract: Metal–organic frameworks (MOFs) began to emerge over two decades ago, resulting in the deposition of 120 000 MOF-like structures (and counting) into the Cambridge Structural Database (CSD). Topological analysis is a critical step toward understanding periodic MOF materials, offering insight into the design and synthesis of these crystals via the simplification of connectivity imposed on the complete chemical structure. While some of the most prevalent topologies, such as face-centered cubic (fcu), square lattice (sql), and diamond (dia), are simple and can be easily assigned to structures, MOFs that are built from complex building blocks, with multiple nodes of different symmetry, result in difficult to characterize topological configurations. In these complex structures, representations can easily diverge where the definition of nodes and linkers are blurred, especially for cases where they are not immediately obvious in chemical terms. Currently, researchers have the option to use software such as ToposPro, MOFid, and CrystalNets to aid in the assignment of topology descriptors to new and existing MOFs. These software packages are readily available and are frequently used to simplify original MOF structures into their basic connectivity representations before algorithmically matching these condensed representations to a database of underlying mathematical nets. These approaches often require the use of in-built bond assignment algorithms alongside the simplification and matching rules. In this Perspective, we discuss the importance of topology within the field of MOFs, the methods and techniques implemented by these software packages, and their availability and limitations and review their uptake within the MOF community.
date: 2024-07-22
date_type: published
publisher: American Chemical Society (ACS)
official_url: http://dx.doi.org/10.1021/acs.chemmater.4c00762
oa_status: green
full_text_type: pub
language: eng
primo: open
primo_central: open_green
verified: verified_manual
elements_id: 2301741
doi: 10.1021/acs.chemmater.4c00762
lyricists_name: Moghadam, Peyman
lyricists_id: PZORO79
actors_name: Moghadam, Peyman
actors_id: PZORO79
actors_role: owner
full_text_status: public
publication: Chemistry of Materials
issn: 0897-4756
citation:        Glasby, Lawson T;    Cordiner, Joan L;    Cole, Jason C;    Moghadam, Peyman Z;      (2024)    Topological Characterization of Metal–Organic Frameworks: A Perspective.                   Chemistry of Materials        10.1021/acs.chemmater.4c00762 <https://doi.org/10.1021/acs.chemmater.4c00762>.    (In press).    Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/10195210/1/glasby-et-al-2024-topological-characterization-of-metal-organic-frameworks-a-perspective.pdf