Magnetic exchange behavior of a long-range Cu II system through the diamagnetic Cu I2 unit bridge: A DFT study

Abstract

The mechanism of magnetic exchange interaction in an interesting Cu II coordination polymer with the Cu I 2X 2 (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 (∼10 Å). The analyses show of the molecular orbitals and the spin density distribution favor the very weak antiferromagnetic coupling interactions of the systems.