Fine-tuning of the molecular structures and magnetic anisotropy analysis of two mononuclear dysprosium–sulfur complexes.

Two mononuclear sulfur-based dysprosium complexes [(dtc) 3 Dy(bipy)] ( 1Dy , dtc −  = diethyldithiocarbamate anion, bipy = 2,2′-bipyridine) and [(dtc) 3 Dy(dmbipy)]·0.68CH 3 CN ( 2Dy , dmbipy = 4,4′-dimethyl-2,2′-bipyridine) were successfully synthesized and structurally characterized by X-ray diffraction. The Dy III centers of 1Dy and 2Dy are eight-coordinated by six S atoms from three dtc − ligands and two N atoms from bipy ( 1Dy ) or dmbipy ( 2Dy ). Magnetic measurements reveal that the magnetic properties of 2Dy are obviously better than those of 1Dy . Theoretical calculations based on the molecular crystal structures are performed to analyze the difference of the magnetic behavior in two complexes. [ABSTRACT FROM AUTHOR]