Journal
CHEMICAL PHYSICS
Volume 352, Issue 1-3, Pages 19-27Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2008.05.010
Keywords
resonance Raman spectroscopy; FTIR spectroscopy; metal complexes; DFT; quantum chemistry; normal coordinate analysis
Funding
- University of Dundee
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Structures of the [M(bpy)(3)](2+) complexes (M = Fe and Ru) have been calculated at the B3-LYP/DZVP level. IR and Raman spectra were calculated using the optimised geometries, employing a scaled quantum chemical force field, and compared with an earlier normal coordinate analysis of [Ru(bpy)(3) ](2+) which was based upon experimental data alone, and the use of a simplified model. The results of the calculations provide a highly satisfactory fit to the experimental data and the normal coordinate analyses, in terms of potential energy distributions, allow a detailed understanding of the vibrational spectra of both complexes. Evidence is presented for Jahn-Teller distortion in the E-1 MLCT excited state. (C) 2008 Elsevier B.V. All rights reserved.
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