Theoretical study on magnetic coupling interaction for Cu(II) binuclear systems with extended bridging groups

The magnetic coupling interaction for Cu(II) binuclear systems with bridging groups C2O4 2−, C2O2(NH)2 2− (cis), C2O2(NH)2 2− (trans) and C2S2(NH)2 2− (trans) was studied by the broken symmetry (BS) approach within the framework of the density functional theory (DFT). The influence of different coordination atoms and geometry on magnetic coupling interaction was theoretically analyzed. Both of the calculated and experimental results were compared. The variation trends of coupling interaction calculated are in agreement with experimental ones.