Electronic structure of ruthenium(II) polyynyl complexes

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

Research output: Contribution to journalArticlepeer-review

59 Citations (Scopus)


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
Issue number22
Publication statusPublished - Oct 29 2001

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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