Ab Initio Calculations and Normal Coordinate Analysis of Ruthenium Tris-α-diimine Complexes

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 se...

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Bibliographic Details
Published in:Inorganic chemistry 2004-01, Vol.43 (1), p.342-350
Main Authors: Alexander, Bruce D, Dines, Trevor J
Format: Article
Language:English
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Summary: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.
ISSN:0020-1669
1520-510X
DOI:10.1021/ic034721l