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The metal–carbonyl bond in Ni(CO)4 and Fe(CO)5: A clear-cut analysis
Abstract
We report an unambiguous analysis of the metal–carbonyl bonding in Ni(CO)4 and Fe(CO)5 which gives new and clear insight into the importance of various contributions to the interaction. Three aspects of the interaction are of particular importance: (i) The frozen orbital repulsion between the metal 4s and the CO is large. This strongly favors the Ni 3d10 and Fe 3d8 occupations as the starting point for the interaction; (ii) The metal to CO π donation is energetically much more important than the CO to metal σ donation. For Fe(CO)5, the CO σ donation is significant because the 3d shell is not filled and it is able to accept charge; for Ni(CO)4, the Ni d shell is filled and the CO σ donation is very small; (iii) The metal 4s and 4p orbitals make a very small contribution <0.4 eV to the interaction energy. The large 4s and 4p populations arise because of artifacts of the population analysis and give misleading information about the nature of the bonding.
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(1999) · Choice Reviews Online · doi:10.5860/choice.37-0940 · Cited by 14,314
Cited by
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Frenking, G., & Fröhlich, N. (2000) · Chemical Reviews · doi:10.1021/cr980401l · Cited by 1,230
Hard and soft acids and bases—The evolution of a chemical concept
Pearson, R. G. (1990) · Coordination Chemistry Reviews · doi:10.1016/0010-8545(90)85016-l · Cited by 886
Complementarity of QTAIM and MO theory in the study of bonding in donor–acceptor complexes
Cortés-Guzmán, F., & Bader, R. F. W. (2005) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2004.08.022 · Cited by 579
Glendening, E. D., & Streitwieser, A. (1994) · The Journal of Chemical Physics · doi:10.1063/1.466432 · Cited by 466
The interpretation of XPS spectra: Insights into materials properties
Bagus, P. S., Ilton, E. S., & Nelin, C. J. (2013) · Surface Science Reports · doi:10.1016/j.surfrep.2013.03.001 · Cited by 448
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Metadata
- Authors
- Bauschlicher, C. W., & Bagus, P. S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1984-12-20
- Volume
- 81
- Issue
- 12
- Pages
- 5889-5898
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2005274546
- Cited by
- 192
- References
- 1
- FWCI
- 8.17
- Type
- journal article
- Language
- en
- Open access
- closed
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- Bauschlicher, C. W., & Bagus, P. S. (1984). The metal–carbonyl bond in Ni(CO)4 and Fe(CO)5: A clear-cut analysis. The Journal of Chemical Physics. https://doi.org/10.1063/1.447589
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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