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Issue 9, 2016
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In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

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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).

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

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Supplementary files

Article information


Submitted
04 Apr 2016
Accepted
21 Jun 2016
First published
21 Jun 2016

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2016,7, 6263-6272
Article type
Edge Article

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

M. Witman, S. Ling, S. Anderson, L. Tong, K. C. Stylianou, B. Slater, B. Smit and M. Haranczyk, Chem. Sci., 2016, 7, 6263 DOI: 10.1039/C6SC01477A

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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