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

Witman, Matthew; Ling, Sanliang; Anderson, Samantha; Tong, Lianheng; Stylianou, Kyriakos C.; Slater, Ben; Smit, Berend; Haranczyk, Maciej

Abstract

© 2016 The Royal Society of Chemistry. 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).

Citation

Witman, M., Ling, S., Anderson, S., Tong, L., Stylianou, K. C., Slater, B., …Haranczyk, M. (2016). In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis. Chemical Science, 7(9), 6263-6272. https://doi.org/10.1039/c6sc01477a

• Journal Article Type: Article
• Acceptance Date: Jun 21, 2016
• Online Publication Date: Jun 21, 2016
• Publication Date: Sep 1, 2016
• Deposit Date: Nov 20, 2018
• Publicly Available Date: Dec 5, 2018
• Journal: Chemical Science
• Print ISSN: 2041-6520
• Electronic ISSN: 2041-6539
• Publisher: Royal Society of Chemistry
• Peer Reviewed: Peer Reviewed
• Volume: 7
• Issue: 9
• Pages: 6263-6272
• DOI: https://doi.org/10.1039/c6sc01477a
• Public URL: https://nottingham-repository.worktribe.com/output/1287855
• Publisher URL: https://pubs.rsc.org/en/Content/ArticleLanding/2016/SC/C6SC01477A#!divAbstract
• Additional Information: : This document is Similarity Check deposited; : Supplementary Information; : Berend Smit (ORCID); : Berend Smit (ResearcherID); : Maciej Haranczyk (ORCID); : Maciej Haranczyk (ResearcherID); : The Royal Society of Chemistry has an exclusive publication licence for this journal; OPEN ACCESS: This article is freely available. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (CC BY 3.0); : Single-blind; : Received 4 April 2016; Accepted 21 June 2016; Accepted Manuscript published 21 June 2016; Advance Article published 28 June 2016; Version of Record published 16 August 2016