Author/Authors :
Bridgeman، نويسنده , , Adam J. and Halcrow، نويسنده , , Malcolm A. and Jones، نويسنده , , Marcus and Krausz، نويسنده , , Elmars and Solanki، نويسنده , , Nayan K.، نويسنده ,
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.
