DFT calculations of the structures and vibrational spectra of the [Fe(bpy)3]2+ and [Ru(bpy)3]2+ complexes
Alexander, Bruce D., Dines, Trevor J. and Longhurst, Rayne W. (2008) DFT calculations of the structures and vibrational spectra of the [Fe(bpy)3]2+ and [Ru(bpy)3]2+ complexes. Chemical Physics, 352 (1-3). pp. 19-27. ISSN 0301-0104Full text not available from this repository.
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 1E MLCT excited state.
|Uncontrolled Keywords:||resonance Raman spectroscopy, FTIR spectroscopy, metal complexes, DFT, quantum chemistry, normal coordinate analysis|
|Subjects:||Q Science > QC Physics|
Q Science > QD Chemistry
|School / Department / Research Groups:||School of Science|
School of Science > Department of Pharmaceutical, Chemical & Environmental Sciences
|Last Modified:||14 Feb 2013 16:35|
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