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Latouche, C., Gautier, R., Genois, R. & Massuyeau, F. (2018) Structural and Spectroscopic Investigations of Two [Cu4X6](2-) (X = Cl-, Br-) Clusters: A Joint Theoretical and Experimental Work. Journal of Physical Chemistry A, 122 4628–4634.
Added by: Richard Baschera (2018-07-17 08:58:09) Last edited by: Richard Baschera (2018-07-24 13:01:38) |
| Type de référence: Article DOI: 10.1021/acs.jpca.8b02663 Numéro d'identification (ISBN etc.): 1089-5639 Clé BibTeX: Latouche2018 Voir tous les détails bibliographiques  |
Catégories: IMN, MIOPS Créateurs: Gautier, Genois, Latouche, Massuyeau Collection: Journal of Physical Chemistry A |
Consultations : 1/465
Indice de consultation : 4% Indice de popularité : 1% |
| Résumé |
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Herein we report a joint experimental and theoretical investigation on two tetranuclear Cu(l) clusters stabilized by halide ligands. These clusters are of high interest due to their spectroscopic and optical properties, more precisely both clusters exhibit thermochromism. The compounds synthesized by the hydrothermal method have been characterized by singlecrystal X-ray diffraction, UV-visible spectroscopy and quantum calculations. Modeled structures have been investigated by means of DFT and TD-DFT methods. Anharmomc compuniations have been performed to better achieve the vibrational investigation. Computations of the triplet excited states permit us to get more insights into the structure and electronic structure of the excited states responsible for the luminescence properties. Calculations are m agreeminnt with the observed phosphorescence wavelengths.
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