Status: Bibliographieeintrag
Standort: ---
Exemplare:
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| Online-Ressource |
Verfasst von: | Monakhov, Kirill [VerfasserIn]  |
| Linti, Gerald W. [VerfasserIn]  |
| Wolters, Lando P. [VerfasserIn]  |
| Bickelhaupt, F. Matthias [VerfasserIn]  |
Titel: | Alkali-metal-supported bismuth polyhedra - principles and theoretical studies |
Verf.angabe: | Kirill Yu. Monakhov, Gerald Linti, Lando P. Wolters, and F. Matthias Bickelhaupt |
E-Jahr: | 2011 |
Jahr: | 25 May 2011 |
Umfang: | 8 S. |
Fussnoten: | Gesehen am 07.09.2022 |
Titel Quelle: | Enthalten in: Inorganic chemistry |
Ort Quelle: | Washington, DC : American Chemical Society, 1962 |
Jahr Quelle: | 2011 |
Band/Heft Quelle: | 50(2011), 12, Seite 5755-5762 |
ISSN Quelle: | 1520-510X |
Abstract: | We have quantum chemically investigated the structure, stability, and bonding mechanism in highly aggregated alkali-metal salts of bismuthanediide anions [RBi]2- using relativistic density functional theory (DFT, at ZORA-BP86/TZ2P) in combination with a quantitative energy decomposition analysis (EDA). Our model systems are alkali-metal-supported bismuth polyhedra [(RBi)nM2n-4]4- with unique interpenetrating shells of a bismuth polyhedron and an alkali-metal superpolyhedron. Furthermore, we have analyzed the trianionic inclusion complexes [M′@{(RBi)nM2n-4}]3- involving an additional endohedral alkali-metal ion M′. The main objective is to assist the further development of synthetic approaches toward this class of compounds. Our analyses led to electron-counting rules relating, for example, the number of bonding orbitals (Nbond) of the cage molecules [(RBi)nM2n+Q]Q to the number of bismuth atoms (nBi), alkali-metal atoms (nM), and net charge Q as Nbond = nBi + nM - Q (R = one-electron donor ligand; M = alkali metal; n = 4-12; Q = −4, −6, −8). Finally, on the basis of our findings, we predict the next members in the 5-fold symmetrical row of alkali-metallobismaspheres with a macroicosahedral arrangement. |
DOI: | doi:10.1021/ic200596c |
URL: | Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.
Volltext: https://doi.org/10.1021/ic200596c |
| DOI: https://doi.org/10.1021/ic200596c |
Datenträger: | Online-Ressource |
Sprache: | eng |
K10plus-PPN: | 1815944366 |
Verknüpfungen: | → Zeitschrift |
Alkali-metal-supported bismuth polyhedra - principles and theoretical studies / Monakhov, Kirill [VerfasserIn]; 25 May 2011 (Online-Ressource)
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