Ab initio calculations and normal coordinate analysis of ruthenium tris-alpha-diimine complexes.


Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • Alexander, BD; Dines, TJ

Published Date

  • January 12, 2004

Published In

Volume / Issue

  • 43 / 1

Start / End Page

  • 342 - 350

PubMed ID

  • 14704086

Pubmed Central ID

  • 14704086

International Standard Serial Number (ISSN)

  • 0020-1669

Digital Object Identifier (DOI)

  • 10.1021/ic034721l


  • eng

Conference Location

  • United States