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Updated: Aug 29, 2026

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Ab initio calculations and normal coordinate analysis of ruthenium tris-alpha-diimine complexes
Bruce D Alexander1, Trevor J Dines
1Division of Physical and Inorganic Chemistry, Carnelley Building, University of Dundee, Dundee, DD1 4HN UK.
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.
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