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

Abstract

Electronic spectra, non-local density functional and cellular ligand-field calculations have been used to characterize the ligand fields and ground states of two potentially Jahn-Teller compressed CuN6 octahedra containing rigid tridentate ligands. The calculations predict that one of the systems has genuinely tetragonally compressed octahedral coordination with a high barrier to elongation. This is caused by large substituents on the ligands that prevent both dynamic effects and the adoption of the more familiar elongated shape.