The Synthesis, Characterization, and Theoretical Hydrogen Gas Adsorption Properties of Copper(II)-3,3′ Complexes with Imidazole Derivatives

Abstract

Three new coordination polymers, [Cu(3-tdp)(im)2]n (1), {[Cu(3-tdp)(1-mim)2]·0.5H2O}n (2) and {[Cu2(3-tdp)2(4-mim)4]·H2O}n (3) [tdpH2 = 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 P21/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 π·· ·π interactions. The 3,3′-thiodipropionate exhibits an unexpected coordination mode in 1-3. Simulations were used to assess the potential of the complexes in H2 storage applications. © 2013 © 2013 Taylor & Francis.