Witman, Matthew; Ling, Sanliang; Anderson, Samantha; Tong, Lianheng; Stylianou, Kyriakos C.; Slater, Ben; Smit, Berend; Haranczyk, Maciej published the artcile< In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis>, Name: Sodium 5,5′-(diazene-1,2-diyl)bis(2-hydroxybenzoate), the main research area is MOF 74 olsalazine sodium in silico Monte Carlo simulation.
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 topol. requirements of MOF-74 and consider the largest database of known chem. space for organic compounds, the PubChem database. Our in silico crystal assembly, when combined with dispersion-corrected d. functional theory (DFT) calculations, is demonstrated to generate a hypothetical library of open-metal site containing MOF-74 analogs in the 1-D rod topol. from which we can simulate the adsorption behavior of CO2. We finally conclude that these hypothetical structures have synthesizable potential through computational identification and exptl. validation of a novel MOF-74 analog, Mg2(olsalazine).
Chemical Science published new progress about Adsorption. 6054-98-4 belongs to class alcohols-buliding-blocks, and the molecular formula is C14H8N2Na2O6, Name: Sodium 5,5′-(diazene-1,2-diyl)bis(2-hydroxybenzoate).
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