Magneto-structural maps and bridged-ligand effect for dichloro-bridged dinuclear copper(ii) complexes: a theoretical perspective.

Theoretical understanding of magneto-structural correlations in dichloro-bridged dicopper(ii) complexes can guide the design of magnetic materials having broad-scale applications. However, previous reports suggest these correlations are complicated and unclear. To clarify possible correlations, magnetic coupling constants ( ) of variants of a representative {Cu-(μ-Cl)-Cu} complex A were calculated through BS-DFT.