The ground state of a tetragonally compressed copper(II) complex

Electronic spectra, non-local density functional and cellular ligand-field calculations have been used to characterize the ligand fields and ground st ates of two potentially Jahn-Teller compressed CuN6 octahedra containing ri gid tridentate ligands. The calculations predict that one of the systems ha s genuinely tetragonally compressed octahedral coordination with a high bar rier to elongation. This is caused by large substituents on the ligands tha t prevent both dynamic effects and the adoption of the more familiar elonga ted shape. (C) 1999 Elsevier Science B.V. All rights reserved.