DFT calculations of the structures and vibrational spectra of the [Fe(bpy)3]2+ and [Ru(bpy)3]2+ complexes
2008; Elsevier BV; Volume: 352; Issue: 1-3 Linguagem: Inglês
10.1016/j.chemphys.2008.05.010
ISSN1873-4421
AutoresBruce D. Alexander, Trevor J. Dines, Rayne W. Longhurst,
Tópico(s)Metal complexes synthesis and properties
ResumoStructures 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 1E MLCT excited state.
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