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    Density functional theory calculations of selected Ru(II) two ring diimine complex dications

    Date
    2002-06-03
    Author
    Stoyanov, Stanislav R.
    Villegas, John M.
    Rillema, D. Paul
    Metadata
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    Citation
    Inorganic chemistry. 2002 Jun 3; 41(11): 2941-5.
    Abstract
    Geometry optimization for a series of ten, two-ring diimine Ru(II) complexes was effected using the Gaussian 98 protocol at density functional theory (DFT) B3LYP level with basis sets 3-21G*and 3-21G**. HOMO-LUMO energy difference values compared favorably to the experimental data from electrochemistry [Delta E(1/2) = (E(1/2ox) - E(1/2red))] and the lowest energy absorption maxima, which for these complexes correspond to the metal-to-ligand charge transfer (MLCT) band. The HOMO and LUMO distributions from DFT support the idea that the lowest energy transitions are metal-to-ligand charge transfer and that the lowest energy LUMO for the mixed ligand complexes is located on 2,2'-bipyrazine (bpz), followed by 2,2'-bipyrimidine (bpm) and then 2,2'-bipyridine (bpy).
    Description
    Full text of this article is not available in SOAR.
    URI
    http://hdl.handle.net/10057/4316
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