A combined ligand field and density functional theory study of the structural and spectroscopic properties of [Cu(dien)2]2+
Abstract
Issues regarding assignment of the ‘d–d’ spectrum of [Cu(dien)2]Br2·H2O have been resolved using density functional theory (DFT) calculations. The fully optimised structure of [Cu(dien)2]2+ is in good agreement with experiment with Cu–N distances within ≈0.02–0.06 Å. However, one axial contact is 0.22 Å longer than reported and the ground state Cu–N covalency is overestimated. This leads to computed