Status: Bibliographieeintrag
Standort: ---
Exemplare:
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| Online-Ressource |
Verfasst von: | Koch, Jonas [VerfasserIn]  |
| Hyla-Kryspin, Isabella [VerfasserIn]  |
| Gleiter, Rolf [VerfasserIn]  |
| Klettke, Thomas [VerfasserIn]  |
| Walther, Dirk [VerfasserIn]  |
Titel: | All-electron density functional study on electronic structure, stability, and Ni-Ni bonding in polynuclear nickel complexes with bridging alkyne ligands |
Verf.angabe: | Jonas Koch, Isabella Hyla-Kryspin, Rolf Gleiter, Thomas Klettke, and Dirk Walther |
E-Jahr: | 1999 |
Jahr: | 11/03/1999 |
Umfang: | 7 S. |
Fussnoten: | Gesehen am 10.11.2020 |
Titel Quelle: | Enthalten in: Organometallics |
Ort Quelle: | Washington, DC : ACS Publ., 1982 |
Jahr Quelle: | 1999 |
Band/Heft Quelle: | 18(1999), 24, Seite 4942-4948 |
ISSN Quelle: | 1520-6041 |
Abstract: | The method of density functional theory (DFT) has been used to study chain propagation reactions of zerovalent nickel complexes containing acetylene and σ-donor ligands. The calculations were carried out with all-electron basis sets of triple-ξ quality for the valence region and augmented with polarization functions. Gradient-optimized structures are compared with known experimental data. Stationary points on the potential energy surfaces are characterized by means of calculated vibrational analyses. Computed energetics of the aggregation reaction L2Ni(C2H2) + L‘2Ni(C2H2) → L2Ni(C2H2)NiL‘2 + C2H2 (2L = C2H2, L‘ = NH3 (2a); 2L = Ni(C2H2)2, 2L‘ = C2H2 (3a); 2L = 2L‘ = C2H2 (7); 2L = C2H2, 2L‘ = none (10); L = L‘ = PH3 (11), CO (12), none (13)) together with results of natural bond orbital (NBO) population analyses are used in the discussion of metal−metal bonding and the thermodynamic stability of acetylene-bridged polynuclear Ni(0) compounds. Ni−Ni interactions in 2a, 3a, 7, and 11−13 are compared with those in the hypothetical molecule [NiL2]2 (L = PH3 (9), 2L = C2H2 (10)) as well as with the d9−d9 system of the existing (μ-C2H2)[Ni(C5H5)]2 (8). |
DOI: | doi:10.1021/om990277b |
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 ; Verlag: https://doi.org/10.1021/om990277b |
| Volltext: https://pubs.acs.org/doi/abs/10.1021/om990277b |
| DOI: https://doi.org/10.1021/om990277b |
Datenträger: | Online-Ressource |
Sprache: | eng |
K10plus-PPN: | 1738296601 |
Verknüpfungen: | → Zeitschrift |
All-electron density functional study on electronic structure, stability, and Ni-Ni bonding in polynuclear nickel complexes with bridging alkyne ligands / Koch, Jonas [VerfasserIn]; 11/03/1999 (Online-Ressource)
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