Magnetic property and theoretical study on a new one-dimensional coordination polymer [Co(μ1,3-SCN)(μ-MPyO)(SCN)(CH3OH)]n with mixed bridging ligands

A new one-dimensional coordination polymer [Co(μ1,3-SCN)(μ-MPyO)(SCN)(CH3OH)]n (where MPyO = 4-methylpyridine N-oxide) has been synthesized and its crystal structure determined by X-ray crystallography. In the complexes, there exist two kinds of bridging ligands, namely, μ1,3-SCN− bridging ligand and μ-MPyO bridging ligand. The two kinds of bridging ligands coordinate to the Co(II) ions with alternating way and which led to the formation of the one-dimensional chain. The density function calculations have been carried out on the complex to analyze the magnetic coupling mechanism. The calculations reveal that magnetic coupling values are J = −20.32 cm−1 from MPyO bridged Co(II) ions and J = −0.87 cm−1 from μ1,3-SCN− bridged Co(II) ions. The fitting of the susceptibility data (4-300 K) was performed by using one-dimensional Co(II) coupling formula which gave the J = −7.19 cm−1 and J′ = −1.28 cm−1.