Molecular structure of mono- and dicarbonyls of rhodium and palladium

I. Pápai, A. Goursot, A. St-Amant, D. R. Salahub

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

Density Functional Theory has been applied to the study of the molecular structure of neutral and positively charged mono- and dicarbonyls of rhodium and palladium. The calculated optimized geometries, dissociation energies and normal frequencies are reported for the MCO, MCO+, M(CO)2 and M(CO)2 + systems (where M=Rh and Pd), and the trends are discussed in detail. For neutral carbonyls, we interpret the M-C bond strength in terms of σ repulsion, which must be avoided, and π attraction. These are related to the metal atom properties, such as the atomic splittings and the atomic ionization energies. In ionic carbonyls, the bonding is characterized by electrostatic attraction and σ repulsion. The rhodium carbonyls are generally found to be more stable than the corresponding palladium carbonyls. The palladium dicarbonyls are found to be linear, while both linear and bent structures are stable for rhodium dicarbonyls. An interpretation of these trends is made.

Original languageEnglish
Pages (from-to)217-235
Number of pages19
JournalTheoretica Chimica Acta
Volume84
Issue number3
DOIs
Publication statusPublished - Nov 1992

Fingerprint

Rhodium
Palladium
Molecular Structure
rhodium
Molecular structure
palladium
molecular structure
Carbon Monoxide
attraction
Nuclear Energy
trends
Ionization potential
Static Electricity
Density functional theory
Electrostatics
Metals
dissociation
electrostatics
density functional theory
ionization

Keywords

  • Density functional theory
  • Dicarbonyls of Rh/Pd
  • Monocarbonyls of Rh/Pd
  • Palladium
  • Rhodium

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Molecular structure of mono- and dicarbonyls of rhodium and palladium. / Pápai, I.; Goursot, A.; St-Amant, A.; Salahub, D. R.

In: Theoretica Chimica Acta, Vol. 84, No. 3, 11.1992, p. 217-235.

Research output: Contribution to journalArticle

Pápai, I. ; Goursot, A. ; St-Amant, A. ; Salahub, D. R. / Molecular structure of mono- and dicarbonyls of rhodium and palladium. In: Theoretica Chimica Acta. 1992 ; Vol. 84, No. 3. pp. 217-235.
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