Theoretical study of vibration spectra of sensitizing dyes for photoelectrical converters based on ruthenium(II) and iridium(III) complexes |
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| Authors: | B F Minaev V A Minaeva G V Baryshnikov M A Girtu H Agren |
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| Institution: | 1.Khmel’nitskii National University,Cherkassy,Ukraine;2.Ovidius University of Constanta,Constanta,Romania;3.Royal Technological Institute,Stockholm,Sweden |
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| 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. |
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