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Theoretical Study of Vibration Spectra of Sensitizing Dyes for Photoelectrical Converters Based on Ruthenium(II) and Iridium(III) Complexes
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2009 (English)In: Russian journal of applied chemistry, ISSN 1070-4272, E-ISSN 1608-3296, Vol. 82, no 7, 1211-1221 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2009. Vol. 82, no 7, 1211-1221 p.
Keyword [en]
raman-spectra, heterocyclic compounds, electronic-structures, 2, 2'-bipyridine, photovoltaics
URN: urn:nbn:se:kth:diva-18723DOI: 10.1134/s1070427209070106ISI: 000269441500010ScopusID: 2-s2.0-69449093816OAI: diva2:336770
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-02-02Bibliographically approved

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Ågren, Hans
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Theoretical Chemistry
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