Ab initio calculations and normal coordinate analysis of ruthenium tris-alpha-diimine complexes

Bruce D. Alexander, Trevor J. Dines

    Research output: Contribution to journalArticle

    4 Citations (Scopus)

    Abstract

    For the first time, a full scaled quantum chemical normal coordinate analysis has been performed on [Ru(LL')(3)](2+) complexes, where LL' = 2,2'-bipyrazine (bpz) or 2,2'-bipyrimidine (bpm). Geometric structures were fully optimized using density functional theory and an effective core potential basis set. The infrared and Raman spectra were calculated using the optimized geometries. The results of the calculations provide a highly satisfactory fit to the experimental infrared and Raman spectra, and the potential energy distributions allow a detailed understanding of the vibrational bands therein.
    Original languageEnglish
    Pages (from-to)342-350
    Number of pages9
    JournalInorganic Chemistry
    Volume43
    Issue number1
    DOIs
    Publication statusPublished - Jan 2004

    Keywords

    • Resonance Raman-spectra
    • Effective core potentials
    • 3MLCT excited-states
    • Molecular calculations
    • Electronic structures
    • Ruthenium(II)-bipyrimidine complexes
    • Excitation profiles
    • Metal complexes
    • Force constants
    • Spectroscopy

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