One-Dimensional Chain-Type Dicopper Coordination Polymer Linked by 1,4-Di(4-pyridyl)benzene; Synthesis, Crystal Structure, Magnetic Property, and Gas-Adsorption Property

A one-dimensional chain-type dicopper(II) coordination polymer with 1,4-di(4-pyridyl)-benzene (dpybz), [Cu-2(O2C-tBu)(4)(dpybz)] (1), is synthesized and characterized by single crystal X-ray diffraction, infrared spectroscopy, and CHN elemental analysis. Single crystal X-ray diffraction confirms that the one-dimensional chains of 1 are assembled with CH center dot center dot center dot pi interactions at the dpybz moieties to form a brick-like porous network structure. Magnetic susceptibility measurement and broken-symmetry density functional theory (BS-DFT) calculations indicate that (i) antiferromagnetic interactions are present between two copper ions through the bridging carboxylate ligands; the observed exchange integral value (J) of 1 is -175.3 cm(-1), which is consistent with the DFT-calculated value for 1 (-174.5 cm(-1)), and (ii) the magnetic interaction between two Cu-2 units through the dpybz ligand is negligible. N-2 adsorption measurements indicate that the porous structure of 1 is retained even after evacuation of the guest solvents from the pores of 1, and 1 adsorbs N-2 molecules into its pores (the Langmuir surface area of 1 is estimated as 538.0 m(2)/g).