Encapsulating Iodine and Copper into Copper(I) Clusters Stabilized by Dichalcogenolate Ligands: Stability, Structure, and Optical Properties
| Autor: | Yi-Juan Li, Samia Kahlal, Vincenzo Barone, Jian-Hong Liao, Camille Latouche, Jean-Yves Saillard, Ruei-Yi Shiu, Chen-Wei Liu |
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| Přispěvatelé: | Latouche, Camille, Liao, Jian-Hong, Li, Yi-Juan, Shiu, Ruei-Yi, Barone, Vincenzo, Kahlal, Samia, Liu, C. W., Saillard, Jean-Yves, Institut des Matériaux Jean Rouxel (IMN), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Ecole Polytechnique de l'Université de Nantes (EPUN), Université de Nantes (UN)-Université de Nantes (UN), National Dong Hwa University (NDHU), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), MOST, Ministry of Science and Technology, Taiwan, 106-2113-M-259-010, Université de Nantes (UN)-Université de Nantes (UN)-Ecole Polytechnique de l'Université de Nantes (EPUN), Université de Nantes (UN)-Université de Nantes (UN)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Rennes 1 (UR1), Université de Rennes (UNIV-RENNES)-Université de Rennes (UNIV-RENNES)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Université de Rennes (UNIV-RENNES)-Institut National des Sciences Appliquées (INSA) |
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
chemistry.chemical_classification
Photoluminescence 010405 organic chemistry Iodide chemistry.chemical_element [CHIM.INOR]Chemical Sciences/Inorganic chemistry 010402 general chemistry Iodine 01 natural sciences Copper Spectral line 0104 chemical sciences Ion Inorganic Chemistry Crystallography chemistry Computational chemistry [CHIM]Chemical Sciences Density functional theory Physical and Theoretical Chemistry Phosphorescence |
| Zdroj: | Inorganic Chemistry Inorganic Chemistry, American Chemical Society, 2017, 56 (22), pp.14135-14146. ⟨10.1021/acs.inorgchem.7b02269⟩ Inorganic Chemistry, 2017, 56 (22), pp.14135-14146. ⟨10.1021/acs.inorgchem.7b02269⟩ |
| ISSN: | 0020-1669 1520-510X |
| DOI: | 10.1021/acs.inorgchem.7b02269⟩ |
| Popis: | International audience; 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 [Cu11(μ9-I)(μ3-I)3{Se2P(OiPr)2}6]+ and [Cu11(μ9-I)(μ3-I)3(Se2PPh2)6]+, whose syntheses, X-ray structures, and full characterizations are reported in this paper. From this combined theoretical/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. |
| Databáze: | OpenAIRE |
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