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Royal Society of Chemistry, Chemical Science, 9(7), p. 6263-6272, 2016

DOI: 10.1039/c6sc01477a

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

This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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, Mg-2(olsalazine).