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DFT calculations of the structures and vibrational spectra of the [Fe(bpy)(3)](2+) and [Ru(bpy)(3)](2+) complexes

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 0301-0104 (doi:10.1016/j.chemphys.2008.05.010)

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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 E-1 MLCT excited state. (C) 2008 Elsevier B.V. All rights reserved.

Item Type: Article
Additional Information: [1] First published online: 23 May 2008. [2] Published in print: 3 September 2008. [3] University of Dundee for a University Scholarship (to BDA) and The Royal Society of Chemistry for an Analytical Studentship (to RWL).
Uncontrolled Keywords: resonance Raman spectroscopy, FTIR spectroscopy, metal complexes, DFT, quantum chemistry, normal coordinate analysis
Subjects: Q Science > QD Chemistry
Q Science > QC Physics
Faculty / Department / Research Group: Faculty of Engineering & Science > Department of Pharmaceutical, Chemical & Environmental Sciences
Related URLs:
Last Modified: 17 Oct 2016 09:10
Selected for GREAT 2016: None
Selected for GREAT 2017: None
Selected for GREAT 2018: None
URI: http://gala.gre.ac.uk/id/eprint/2177

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