Electronic structure of ruthenium(II) polyynyl complexes

Olivia F. Koentjoro, Roger Rousseau, Paul J. Low

Research output: Contribution to journalArticle

57 Citations (Scopus)

Abstract

The electronic structure of the polyynyl complexes [Ru{(C≡C)nR}(PH3)2Cp] (n = 1-6; R = H, CH3, C6H5, C6H4NH2-p, C6H4NO2-p, CN), the diynyl compounds [Ru{(C≡C)2R}(CO)2Cp], and the oxidized species [Ru{(C≡C)nC6H5} (PH3)2Cp]+ have been studied using DFT methods. The optimized geometries are in good agreement with the few experimental structures available. The electronic structures are best described in terms of a strong σ-bonding component and a weaker interaction between the filled metal d orbitals and filled polyyne π orbitals. The charge distribution in the molecules and the energies and localization of the frontier orbitals have been examined to help rationalize the reactivity patterns emerging for this important class of compounds.

Original languageEnglish
Pages (from-to)4502-4509
Number of pages8
JournalOrganometallics
Volume20
Issue number22
DOIs
Publication statusPublished - Oct 29 2001

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Ruthenium
ruthenium
Electronic structure
electronic structure
orbitals
Charge distribution
Carbon Monoxide
Discrete Fourier transforms
Metals
charge distribution
Molecules
Geometry
emerging
reactivity
geometry
metals
molecules
energy

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Organic Chemistry

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Electronic structure of ruthenium(II) polyynyl complexes. / Koentjoro, Olivia F.; Rousseau, Roger; Low, Paul J.

In: Organometallics, Vol. 20, No. 22, 29.10.2001, p. 4502-4509.

Research output: Contribution to journalArticle

Koentjoro, Olivia F. ; Rousseau, Roger ; Low, Paul J. / Electronic structure of ruthenium(II) polyynyl complexes. In: Organometallics. 2001 ; Vol. 20, No. 22. pp. 4502-4509.
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