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

Abstract

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 Cu₂ unit and over the water bridge are −298 and −0.13 cm⁻¹, respectively.