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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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Publication details

The article was received on 04 Apr 2016, accepted on 21 Jun 2016 and first published on 21 Jun 2016


Article type: Edge Article
DOI: 10.1039/C6SC01477A
Citation: Chem. Sci., 2016,7, 6263-6272
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    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

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