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

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

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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

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Static Electricity
Photoexcitation
Photoemission
Electron energy levels
Population
Electrostatics
Crystals
Experiments
hexammineruthenium

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Hexaammineruthenium(II,III) and pentaamminedinitrogenruthenium(II). A Hartree-Fock-Slater study. / Ondrechen, Mary Jo; Ratner, Mark A; Ellis, D. E.

In: Journal of the American Chemical Society, Vol. 103, No. 7, 1981, p. 1656-1659.

Research output: Contribution to journalArticle

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