Hexaammineruthenium(II,III) and Pentaamminedinitrogenruthenium(II). A Hartree-Fock-Slater Study

Mary Jo Ondrechen, Mark A. Ratner*, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

35 Scopus citations


Discrete variation method Hartree-Fock-Slater studies are reported for the title compounds. The significant covalency and strong π back-bonding in the dinitrogen complex are apparent from populations, energy shifts, optical spectra, and reorganization effects on optical excitation; the energy levels are strongly perturbed by the strong covalency from their pseudooctahedral crystal field values. Transition-state calculations yield optical and photoemission results in good agreement with experiments. In the dinitrogen compound, the directly bonded N is considerably more negative, in agreement with simple electrostatic and bonding arguments.

Original languageEnglish (US)
Pages (from-to)1656-1659
Number of pages4
JournalJournal of the American Chemical Society
Issue number7
StatePublished - Apr 1981

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry
  • Biochemistry
  • Colloid and Surface Chemistry


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