All-electron density functional study on electronic structure, stability, and Ni-Ni bonding in polynuclear nickel complexes with bridging alkyne ligands
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 polar...
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| Hauptverfasser: | , , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
11/03/1999
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| In: |
Organometallics
Year: 1999, Jahrgang: 18, Heft: 24, Pages: 4942-4948 |
| ISSN: | 1520-6041 |
| DOI: | 10.1021/om990277b |
| Online-Zugang: | Resolving-System, lizenzpflichtig, Volltext: https://doi.org/10.1021/om990277b Verlag, lizenzpflichtig, Volltext: https://pubs.acs.org/doi/abs/10.1021/om990277b 
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| Verfasserangaben: | Jonas Koch, Isabella Hyla-Kryspin, Rolf Gleiter, Thomas Klettke, and Dirk Walther |
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| 520 | |a 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). | ||
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