Exploring IRMOF-1 as chemical sensors based in optics

Monitoring and detecting chemical compounds of interest requires portable, reusable, and non-destructive chemical sensors with high specificity. As a porous material, metal-organic frameworks (MOFs) are potentially useful for optical sensing; upon loading, their optical properties, including dielectric function change, and such phenomena can be exploited for sensing purposes. A wide range of sciences has benefited from metal-organic frameworks because of their exceptional crystalline properties and applications. MOFs are formed by molecules used as linkers and metals as nodes in a modular fashion. This creates a network that, in some cases, can form pores that can adsorb other chemicals. The combinatorial ensemble of structures from their constituent parts yields an infinite amount of possible combinations. This creates a very rich chemical space that is extremely challenging to explore solely by experiment. Here we present a computational approach to study the changes in the optical properties of the IRMOF-1 upon loading methane. Our work aims to establish the basis for a computational filter and characterization of MOFs for chemical sensing.