Oligopyrrolic Cu(II)-based tetragonal cage: synthesis, structure, and spectral and magnetic properties.

The first oligopyrrolic Cu(II)-based metallocage featuring two antiferromagnetically coupled dimeric cupric tetracarboxylate units linked by a single molecule of water was assembled successfully using a nonlinear pyridine-pyrrolate ligand. Broken symmetry density functional theory (BS-DFT) calculations show that the exchange couplings between Cu(II) ions in the Cu 2 unit and over the water bridge are -298 and -0.13 cm -1 , respectively.