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Latouche, C., Liao, J.-H., Li, Y.-J., Shiu, R.-Y., Barone, V., Kahlal, S., Liu, C. W. & Saillard, J.-Y. (2017) Encapsulating Iodine and Copper into Copper(I) Clusters Stabilized by Dichalcogenolate Ligands: Stability, Structure, and Optical Properties. Inorganic Chemistry, 56 14135–14146. 
Added by: Richard Baschera (2018-02-08 09:15:07)   Last edited by: Richard Baschera (2018-02-08 09:18:40)
Type de référence: Article
DOI: 10.1021/acs.inorgchem.7b02269
Clé BibTeX: Latouche2017
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Créateurs: Barone, Kahlal, Latouche, Li, Liao, Liu, Saillard, Shiu
Collection: Inorganic Chemistry
Consultations : 1/288
Indice de consultation : 2%
Indice de popularité : 0.5%
The stability of large ligated copper(I) clusters of undeca; and, dodecanuclearity encapsulating iodide and stabilized by dithio- and diseleno-phosph(in)ates was investigated by density functional theory (DFT) calculations. A bonding analysis is provided, which shows strong iono-covalent bonding between the iodide and its host. The electronic structures of the title compounds suggest the possibility for interesting photoluminescent properties, which were fully investigated by time-dependent DFT calculations including vibronic contributions to, simulate the phosphorescence spectra. The quantum mechanical results were compared to the experimental data "obtained for the new clusters [Cu-11(mu(9)-I)(mu(3)-I)(3){Se2P((OPr)-Pr-i)(2)}(6)](+) and [Cu-11(mu(9)-I)(mu(3)-I)(3)(Se2PPh2)(6])(+) whose syntheses, X-ray structures, and full characterizations are reported in this paper. From this combined theoietical/experimental investigation, it is suggested that the encapsulation by the same copper(I) cages of a formally Cu- anion is also possible. DFT calculations on these species are consistent with the existence of stable two-electron superatoms.
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