A three-dimensional silver(I) framework assembled from 3,3′-thiodipropionate: Synthesis, structure and molecular simulations for hydrogen gas adsorption

Abstract: A novel three dimensional Ag(I)-3,3′-thiodipropionate metal–organic framework, [Ag2(μ8-tdp)] n (1) (tdpH2 =3,3′-thiodipropionic acid), was synthesized and structurally characterized by FT-IR and photoluminescence spectroscopy, single crystal X-ray diffraction techniques and thermal analysis (TG, DTG and DTA). The compound crystallized in the monoclinic crystal system with the space group C2/c. The X-ray crystallographic study of 1 shows a short Ag⋯Ag contact with a distance of 3.022Å. The most striking feature of 1 is that it exhibits a 3D porous framework with 1D infinite channels, and complex 1 exhibits strong fluorescent emission bands in the solid state at room temperature. Moreover, atomically detailed simulations were used to assess the potential of the complex for H2 storage applications. [Copyright &y& Elsevier]