CHED 1399 |
| Information regarding the localization of electron density in mixed valence systems can be inferred from infrared spectroscopy due to the strong coupling of electron transfer and vibrational modes of the bridging ligands. Ruthenium pyridine-bridged complexes are looked at as a prototype of a Robin-Day Class II molecule. Recently a new class of Ru and Os cluster dimers have been synthesized. These molecular systems are of interest due to their intermediate level of delocalization on the metal centers which sensitizes them to the effects of both bridging and ancillary ligands. In this study, we have performed a series of electronic structure calculations to determine the degree of electronic delocalization in the ground state, and the effects on the vibrational frequencies that are largely localized on the bridging ligand. Structural and spectroscopic data using both Hartree Fock and density functional methods are compared using a variety of basis sets. |
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Undergraduate Research Poster Session: Physical Chemistry
2:00 PM-4:00 PM, Monday, March 26, 2007 Hyatt Regency Chicago -- Riverside Center, Poster
Division of Chemical Education |