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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


Matthew Witman

Samantha Anderson

Lianheng Tong

Kyriakos C. Stylianou

Ben Slater

Berend Smit

Maciej Haranczyk


© 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).


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.

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
Public URL
Publisher URL!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


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