Thermochromism of CuI tetrakisguanidine complexes: reversible activation of metal-to-ligand charge-transfer bands
Abstract Tetranuclear, intensely blue-coloured CuI complexes were synthesised in which two Cu2X3? units (X=Br or I) are bridged by a dicationic GFA (guanidino-functionalised aromatic) ligand. The UV/Vis spectra show a large metal-to-ligand charge-transfer (MLCT) band around 638?nm. The tetranuclear...
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| Main Authors: | , , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
September 29, 2015
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| In: |
Chemistry - a European journal
Year: 2015, Volume: 21, Issue: 46, Pages: 16494-16503 |
| ISSN: | 1521-3765 |
| DOI: | 10.1002/chem.201502584 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1002/chem.201502584 Verlag, lizenzpflichtig, Volltext: https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201502584 
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| Author Notes: | Sven Wiesner, Arne Wagner, Olaf Hübner, Elisabeth Kaifer, and Hans-Jörg Himmel |
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| 245 | 1 | 0 | |a Thermochromism of CuI tetrakisguanidine complexes |b reversible activation of metal-to-ligand charge-transfer bands |c Sven Wiesner, Arne Wagner, Olaf Hübner, Elisabeth Kaifer, and Hans-Jörg Himmel |
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| 520 | |a Abstract Tetranuclear, intensely blue-coloured CuI complexes were synthesised in which two Cu2X3? units (X=Br or I) are bridged by a dicationic GFA (guanidino-functionalised aromatic) ligand. The UV/Vis spectra show a large metal-to-ligand charge-transfer (MLCT) band around 638?nm. The tetranuclear ?low-temperature? complexes are in a temperature-dependent equilibrium with dinuclear CuI ?high-temperature? complexes, which result from the reversible elimination of two CuX groups. A massive thermochromism effect results from the extinction of the strong MLCT band upon CuX elimination with increasing temperature. For all complexes, quantum chemical calculations predict a small and method-dependent energy difference between the possible electronic structures, namely CuI and dicationic GFA ligand (closed-shell singlet) versus CuII and neutral GFA ligand (triplet or broken-symmetry state). The closed-shell singlet state is disfavoured by hybrid-DFT functionals, which mix in exact Hartree?Fock exchange, and is favoured by larger basis sets and consideration of a polar medium. | ||
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