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

B. F. Minaev; V. A. Minaeva; G. V. Baryshnikov; M. A. Girtu; H. Agren

doi:10.1134/S1070427209070106

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

B. F. Minaev
, V. A. Minaeva
, G. V. Baryshnikov
, M. A. Girtu
, H. Agren

Bohdan Khmelnytsky National University of Cherkasy
Ovidius University of Constanta
KTH Royal Institute of Technology

Research output: Contribution to journal › Article › peer-review

21 Scopus citations

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.

Original language	English
Pages (from-to)	1211-1221
Number of pages	11
Journal	Russian Journal of Applied Chemistry
Volume	82
Issue number	7
DOIs	https://doi.org/10.1134/S1070427209070106
State	Published - Jul 2009
Externally published	Yes

Access to Document

10.1134/S1070427209070106

Cite this

@article{e3c25b7db53e4dc496f91ce1ecded9dc,

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

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.",

author = "Minaev, \{B. F.\} and Minaeva, \{V. A.\} and Baryshnikov, \{G. V.\} and Girtu, \{M. A.\} and H. Agren",

year = "2009",

month = jul,

doi = "10.1134/S1070427209070106",

language = "英语",

volume = "82",

pages = "1211--1221",

journal = "Russian Journal of Applied Chemistry",

issn = "1070-4272",

publisher = "Pleiades Publishing",

number = "7",

}

TY - JOUR

T1 - Theoretical study of vibration spectra of sensitizing dyes for photoelectrical converters based on ruthenium(II) and iridium(III) complexes

AU - Minaev, B. F.

AU - Minaeva, V. A.

AU - Baryshnikov, G. V.

AU - Girtu, M. A.

AU - Agren, H.

PY - 2009/7

Y1 - 2009/7

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/69449093816

U2 - 10.1134/S1070427209070106

DO - 10.1134/S1070427209070106

M3 - 文章

AN - SCOPUS:69449093816

SN - 1070-4272

VL - 82

SP - 1211

EP - 1221

JO - Russian Journal of Applied Chemistry

JF - Russian Journal of Applied Chemistry

IS - 7

ER -

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

Abstract

Access to Document

Other files and links

Fingerprint

Cite this