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In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

Witman, M; Ling, S; Anderson, S; Tong, L; Stylianou, KC; Slater, B; Smit, B; (2016) In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis. Chemical Science , 7 pp. 6263-6272. 10.1039/C6SC01477A. Green open access

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Abstract

In this work we present the in silico design of metal-organic frameworks (MOFs) exhibiting 1-dimensional rod topologies. We introduce an algorithm for construction of this family of MOF topologies, and illustrate its application for enumerating MOF-74-type analogs. Furthermore, we perform a broad search for new linkers that satisfy the topological requirements of MOF-74 and consider the largest database of known chemical space for organic compounds, the PubChem database. Our in silico crystal assembly, when combined with dispersion-corrected density functional theory (DFT) calculations, is demonstrated to generate a hypothetical library of open-metal site containing MOF-74 analogs in the 1-D rod topology from which we can simulate the adsorption behavior of CO2. We finally conclude that these hypothetical structures have synthesizable potential through computational identification and experimental validation of a novel MOF-74 analog, Mg2(olsalazine).

Type: Article
Title: In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/C6SC01477A
Publisher version: http://dx.doi.org/10.1039/C6SC01477A
Language: English
Additional information: This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (CC BY 3.0).
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1503708
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