Theoretical study of vibration spectra of sensitizing dyes for photoelectrical converters based on ruthenium(II) and iridium(III) complexes

Theoretical study of vibration spectra of sensitizing dyes for photoelectrical converters based... Quantum-chemical method of the density functional theory was employed to calculate, with the use of a B3LYP hybrid exchange-correlation functional, the IR absorption and Raman spectra of [Ru(bpy)2(CN)2] and [Ir(bpy)2(CN)2]+ complexes. All the normal vibrational frequencies were analyzed and new assignments of a number of bands in the IR absorption and Raman spectra were made. The role of vibrational motions of metal atoms and ligands in the vibronic deformation of electron shells in the course of electron transfer was discussed. This was done using data on surface-enhanced Raman spectra of [Fe(bpy)2(CN)2] and [Ru(bpy)3]2+ complexes adsorbed on the surface of colloid silver. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Russian Journal of Applied Chemistry Springer Journals

Theoretical study of vibration spectra of sensitizing dyes for photoelectrical converters based on ruthenium(II) and iridium(III) complexes

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Publisher
SP MAIK Nauka/Interperiodica
Copyright
Copyright © 2009 by Pleiades Publishing, Ltd.
Subject
Chemistry; Industrial Chemistry/Chemical Engineering; Chemistry/Food Science, general
ISSN
1070-4272
eISSN
1608-3296
D.O.I.
10.1134/S1070427209070106
Publisher site
See Article on Publisher Site

Abstract

Quantum-chemical method of the density functional theory was employed to calculate, with the use of a B3LYP hybrid exchange-correlation functional, the IR absorption and Raman spectra of [Ru(bpy)2(CN)2] and [Ir(bpy)2(CN)2]+ complexes. All the normal vibrational frequencies were analyzed and new assignments of a number of bands in the IR absorption and Raman spectra were made. The role of vibrational motions of metal atoms and ligands in the vibronic deformation of electron shells in the course of electron transfer was discussed. This was done using data on surface-enhanced Raman spectra of [Fe(bpy)2(CN)2] and [Ru(bpy)3]2+ complexes adsorbed on the surface of colloid silver.

Journal

Russian Journal of Applied ChemistrySpringer Journals

Published: Aug 25, 2009

References

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