Computational study of the lowest triplet state of ruthenium polypyridyl complexes used in artificial photosynthesis

被引：58

作者：

Borg, O. Anders ^{[1
]}

Godinho, Sofia S. M. C. ^{[1
]}

Lundqvist, Maria J. ^{[1
]}

Lunell, Sten ^{[1
]}

Persson, Petter

机构：

[1] Uppsala Univ, Dept Quantum Chem, SE-75120 Uppsala, Sweden

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 112卷 / 19期

关键词：

D O I：

10.1021/jp8000702

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The potential energy surfaces of the first excited triplet state of some ruthenium polypyridyl complexes were investigated by means of density functional theory. Focus was placed on the interaction between the geometrical changes accompanying the photoactivity of these complexes when used as antenna complexes in artificial photosynthesis and dye-sensitized solar cells and the accompanying changes in electronic structure. The loss process (MLCT)-M-3 -> (MC)-M-3 can be understood by means of ligand-field splitting, traced down to the coordination of the central ruthenium atom.

引用

页码：4470 / 4476

页数：7

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