A new cobalt(II)-containing coordination polymer composed of dinuclear metal units: synthesis, crystal structure, and magnetic properties with DFT calculations

A new Co(II)-based compound with a 3-phenyl-5-(pyridin-4-yl)-1,2,4-triazole (4-Hppt) and isophthalic acid (H(2)ip) mixed ligand, [Co(4-Hppt)(2)(ip)] (1), has been synthesized and structurally and magnetically characterized. The structure of compound 1 consists of one-dimensional coordination chains based on the Co-2 units bridged by dual carboxylate groups, where the pyridyl nitrogen atoms in 4-Hppt ligands are located in the axial coordination sites of the octahedral Co(II) nodes. Magnetic investigation suggests that the magnetic coupling derived from the dinuclear Co(II) ions is a moderately antiferromagnetic exchange in the title compound. Moreover, DFT calculations have been performed on the compound to offer a qualitatively theoretical explanation of the magnetic behavior.