Effects of Relativity on the Ni-CO, Pd-CO, and Pt-CO Bonding Mechanism: A Constrained Space Orbital Variation Analysis of Density Functional Results Full article
Journal |
Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448 |
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Output data | Year: 1996, Volume: 248, Number: 1-2, Pages: 109-115 Pages count : 7 DOI: 10.1016/0009-2614(95)01273-7 | ||||||
Tags | CONTRACTION; AFFINITY; ENERGIES; ORIGIN | ||||||
Authors |
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Affiliations |
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Funding (5)
1 | German Academic Exchange Service | |
2 | German Research Foundation | |
3 | Alexander von Humboldt Foundation | |
4 | Volkswagen Foundation | |
5 | Verband der Chemischen Industrie |
Abstract:
Using a density functional based constrained space orbital variation technique, we have analyzed the importance of relativistic effects on the various mechanisms which affect the metal-CO bond in Ni, Pd, and Pt monocarbonyls. The bonding is dominated by the π back-donation mechanism which, for Pd and Pt, is considerably reinforced by relativistic effects. The weaker Pd-CO bonding is rationalized by reduced back-donation. The combined effect of relativistic bond length contraction and of the atomic d orbital energies determines the trend in the metal-CO bond strengths. This trend is different from the one found for the coordinatively saturated M(CO)<sub>4</sub> tetracarbonyls.
Cite:
Chung S-C.
, Krüger S.
, Ruzankin S.P.
, Pacchioni G.
, Rösch N.
Effects of Relativity on the Ni-CO, Pd-CO, and Pt-CO Bonding Mechanism: A Constrained Space Orbital Variation Analysis of Density Functional Results
Chemical Physics Letters. 1996. V.248. N1-2. P.109-115. DOI: 10.1016/0009-2614(95)01273-7 WOS Scopus РИНЦ
Effects of Relativity on the Ni-CO, Pd-CO, and Pt-CO Bonding Mechanism: A Constrained Space Orbital Variation Analysis of Density Functional Results
Chemical Physics Letters. 1996. V.248. N1-2. P.109-115. DOI: 10.1016/0009-2614(95)01273-7 WOS Scopus РИНЦ
Dates:
Submitted: | Aug 7, 1995 |
Accepted: | Oct 27, 1995 |
Published print: | Jan 5, 1996 |
Published online: | Sep 3, 1998 |
Identifiers:
Web of science | WOS:A1996TN65500018 |
Scopus | 2-s2.0-0030569706 |
Elibrary | 485962 |
Chemical Abstracts | 1996:30264 |
Chemical Abstracts (print) | 124:98278 |
OpenAlex | W2055400391 |