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.
Original language | English |
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Pages (from-to) | 176-181 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 314 |
Issue number | 1-2 |
DOIs | |
Publication status | Published - 26 Nov 1999 |