Hybrid functional study of the magnetism and electronic structure of a novel coordination polymer: [Cu(HF2)(pyz)2]BF4

The magnetism and electronic structure of the novel hydrogen-bonded coordination polymer [CuII(HF2)(pyz)2]BF4 (pyz = pyrazine) is investigated within a series of solid-state hybrid density functional calculations. The optimised crystal structures, strengths of the μ1,4-pyz- and weaker μ1,3- HF 1 - -mediated exchange couplings, spin density distributions and electronic densities-of-states are detailed and discussed. A quantum mechanical treatment of the proton motion in the HF 2 - ions yields no significant variation in magnetic properties.