DFT calculations of the structures and vibrational spectra of the [Fe(bpy)3]2+ and [Ru(bpy)3]2+ complexes
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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 0301-0104
Full text not available from this repository.Abstract
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.
| Item Type: | Article |
|---|---|
| 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 |
| Related URLs: | |
| Last Modified: | 14 Feb 2013 16:35 |
| URI: | http://gala.gre.ac.uk/id/eprint/7043 |
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