Density functional theory calculations of selected Ru(II) two ring diimine complex dications |
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Authors: | Stoyanov Stanislav R Villegas John M Rillema D P |
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Affiliation: | Department of Chemistry, Wichita State University, Wichita, Kansas 67260-0051, USA. |
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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). |
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