In Silico Design and Screening of Hypothetical MOF-74 Analogs and Their Experimental Synthesis

M. Witman, S. Ling, S. Anderson, L. Tong, K. Stylianou, B. Slater, B. Smit, and M. Haranczyk, In Silico Design and Screening of Hypothetical MOF-74 Analogs and Their Experimental Synthesis Chem. Sci. 7 (9), 6263 (2016) http://dx.doi.org/10.1039/C6SC01477A

Abstract: In this work we present the in silico design of 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 10 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).

© Berend Smit 2019