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

Adam J. Bridgeman; Malcolm A. Halcrow; Marcus Jones; Elmars Krausz; Nayan K. Solanki

doi:10.1016/S0009-2614(99)01106-9

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

Adam J. Bridgeman^*, Malcolm A. Halcrow, Marcus Jones, Elmars Krausz, Nayan K. Solanki

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

24 Citations (Scopus)

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
Pages (from-to)	176-181
Number of pages	6
Journal	Chemical Physics Letters
Volume	314
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(99)01106-9
Publication status	Published - 26 Nov 1999

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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.",

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AU - Krausz, Elmars

AU - Solanki, Nayan K.

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N2 - 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.

AB - 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.

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U2 - 10.1016/S0009-2614(99)01106-9

DO - 10.1016/S0009-2614(99)01106-9

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

Abstract

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