Synthesis, crystal structure, magnetic study on a two-dimensional polynuclear complex [Ni(μ 1,3-SCN) 2(μ-mpyo)] n

Abstract

A two-dimensional polynuclear complex [Ni(μ 1,3-SCN) 2(μ-mpyo)] n (where mpyo = 4-methylpyridine N-oxide) has been synthesized and its crystal structure determined by X-ray crystallography. In the complex there exist two kinds of bridging ligands, namely, μ 1,3-SCN − bridging ligand and μ-mpyo bridging ligand. The two kinds of bridging ligands coordinate to Ni(II) ions in alternate fashion and it led to the formation of a two-dimensional sheet. The density functional calculations have been carried out on the binuclear model complexes to analyze the magnetic coupling mechanisms. The variable temperature (4–300 K) magnetic measurements were performed and the experimental data were fitted by using a binuclear Ni(II) magnetic coupling formula. The magnetic coupling constants from calculations are J = −61.81 cm −1 for μ-mpyo bridging ligand and J = −13.31 cm −1 for μ 1,3-SCN − bridging ligand, and the experimental value is J = −36.22 cm −1. In the area of magneto-structure theoretical calculation study this is the first paper that deals with the complexes with mixed bridging ligands.