| Summary: | Four Metal-Organic Frameworks (MOFs) were modeled (IRMOF-C-BF<sub>2</sub>, IRMOF-C-(2)-BF<sub>2</sub>, IRMOF-C’-BF<sub>2</sub>, and IRMOF-C-CH<sub>2</sub>BF<sub>2</sub>) based on IRMOF-1. A series of linkers, based on Frustrated Lewis Pairs and coumarin moieties, were attached to IRMOF-1 to obtain MOFs with photocatalytic properties. Four different linkers were used: (a) a BF<sub>2</sub> attached to a coumarin moiety at position 3, (b) two BF<sub>2</sub> attached to a coumarin moiety in positions 3 and 7, (c) a BF<sub>2</sub> attached in the coumarin moiety at position 7, and (d) a CH<sub>2</sub>BF<sub>2</sub> attached at position 3. An analysis of the adsorption properties of H<sub>2</sub>, CO<sub>2</sub>, H<sub>2</sub>O and possible CO<sub>2</sub> photocatalytic capabilities was performed by means of computational modeling using Density Functional Theory (DFT), Time-Dependent Density Functional (TD-DFT) methods, and periodic quantum chemical wave function approach. The results show that the proposed linkers are good enough to improve the CO<sub>2</sub> adsorption, to hold better bulk properties, and obtain satisfactory optical properties in comparison with IRMOF-1 by itself.
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