Magnetic exchange behavior of a long-range Cu-II system through the diamagnetic Cu-2(I) unit bridge: A DFT study

作者：Sun You Min; Wang Li Li; Ma Yong Shan; Liu Cheng Bu; Cui Zhao Jie^*

来源：Polyhedron, 2011, 30(18): 3224-3227.

DOI：10.1016/j.poly.2011.04.021

• Magnetic interaction mechanism
• Density functional theory
• Broken-symmetry approach
• Long range

The mechanism of magnetic exchange interaction in an interesting Cu-II coordination polymer with the (Cu2X2)-X-I (X = I or Br) moiety bridge is investigated by the calculations based on density functional theory combined with the broken-symmetry approach (DFT-BS). Surprisingly, different from the experiment results, the calculations reveal that the complex between the magnetic Cu-II centers has a fairly weak antiferromagnetic interaction for the long distance (similar to 10 angstrom). The analyses show of the molecular orbitals and the spin density distribution favor the very weak antiferromagnetic coupling interactions of the systems.

• 出版日期2011-11-28
• 单位山东大学; 山东建筑大学