A phytochemical-containing metal–organic framework: Synthesis, characterization and molecular simulations for hydrogen adsorption

As a result of involvement of all carboxylato/methoxo/oxo donor oxygen atoms of a phytochemical ferulic acid with zinc ions, a Zn-ferulate metal–organic framework (PhytoMOF-1), {[Zn2(fer)2]}n is formed. The structure of PhytoMOF-1 was characterized by single crystal X-ray diffraction studies. PhytoMOF-1 contains channels with a considerable diameter of 15.1(1) × 17.2(1) Å. The total void volume of PhytoMOF-1 is ∼3517 Å3. N2 adsorption/desorption analyses indicate that the PhytoMOF-1 is porous. Molecular simulations show that PhytoMOF-1 might store hydrogen. The luminescent properties of PhytoMOF-1 are quenched upon the adsorption of toluene and nitrobenzene.