Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5375690 | Chemical Physics | 2008 | 9 Pages |
Abstract
Structures of the [M(bpy)3]2+ complexes (MÂ =Â 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 1E MLCT excited state.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Bruce D. Alexander, Trevor J. Dines, Rayne W. Longhurst,