Hexaammineruthenium(II,III) and pentaamminedinitrogenruthenium(II). A Hartree-Fock-Slater study

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

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

Discrete variation method Hartree-Fock-Slater studies are reported for the title compounds. The significant σ 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
Pages (from-to)1656-1659
Number of pages4
JournalJournal of the American Chemical Society
Volume103
Issue number7
Publication statusPublished - 1981

ASJC Scopus subject areas

  • Chemistry(all)

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