The synthesis, characterization, and theoretical hydrogen gas adsorption properties of copper(II)-3,3′-thiodipropionate complexes with imidazole derivatives

Three new coordination polymers, [Cu((3)-tdp)(im)(2)](n) (1), {[Cu((3)-tdp)(1-mim)(2)]<bold>0</bold>.5H(2)O}(n) (2) and {[Cu-2((3)-tdp)(2)(4-mim)(4)]<bold></bold>H2O}(n) (3) [tdpH(2)=3,3-thiodipropionic acid, im=imidazole, 1-mim=1-methylimidazole and 4-mim=4-methylimidazole], have been prepared and characterized by spectroscopic techniques (IR and UV-Vis), elemental analyzes, magnetic measurements, thermal analyzes, and single-crystal X-ray diffraction. Complexes 1-3 crystallize in the monoclinic system with space groups of C2/c and P2(1)/c, respectively. In 1-3, tdp is a bridging ligand to form 1-D chains, which are extended into a 2-D layer by hydrogen bonding and <bold></bold> interactions. The 3,3-thiodipropionate exhibits an unexpected coordination mode in 1-3. Simulations were used to assess the potential of the complexes in H-2 storage applications.