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 language | English |
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Pages (from-to) | 342-350 |
Number of pages | 9 |
Journal | Inorganic Chemistry |
Volume | 43 |
Issue number | 1 |
DOIs | |
Publication status | Published - 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