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author:

Xu, Ying (Xu, Ying.) [1] | Chen, Wen-Kai (Chen, Wen-Kai.) [2] (Scholars:陈文凯) | Cao, Mei-Juan (Cao, Mei-Juan.) [3] | Liu, Shu-Hong (Liu, Shu-Hong.) [4] | Li, Jun-Qian (Li, Jun-Qian.) [5] | Philippopoulos, Athanassios I. (Philippopoulos, Athanassios I..) [6] | Falaras, Polycarpos (Falaras, Polycarpos.) [7]

Indexed by:

Scopus SCIE

Abstract:

Ruthenium polypyridine and polypyridined-derivative complexes are used in dye-sensitized solar cell as a light to current conversion sensitizers, study on the electronic absorption spectroscopy of which are very important for the understanding of their photovoltaic character. A theoretical research of UV-Vis spectrum on the Ru(II)L-2[L = bis(5'-methyl-2,2'-bipyridine-6-carboxylato)], a polypyridined-derivative mononuclear ruthenium complex, is presented here. Transition excited states of Ru(II)L-2 in the gas phase have been studied by the time-dependent density functional theory (TD-DFT) using a hybrid functional, B3LYP, as well as the 3-21G* basis set. Two maximum absorptions are dominated by the metal-to-ligand-charge-transfer (MLCT) transitions, from Ru 4d orbitals to the bipyridine rings pi*. Taking account of solvent effect, the electronic absorption spectrum of Ru(II)L-2 in N,N'-dimethyl formamide (DMF) solution has also been investigated on the basis of Polarized Continuum Model (PCM) in connection with TD-DFT. Calculation results indicate that the two maximum MLCT absorption peaks are blue-shifted in DMF solution with respect to those in the gas phase, which is in agreement with the observed phenomenon of other ruthenium polypyridine-type complexes. (c) 2006 Elsevier B.V. All rights reserved.

Keyword:

absorption density functional theory DMF MLCT ruthenium complex

Community:

  • [ 1 ] Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China
  • [ 2 ] NCSR Demokritos, Inst Phys Chem, GR-15310 Athens, Greece

Reprint 's Address:

  • 李俊钱

    [Li, Jun-Qian]Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China

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Source :

CHEMICAL PHYSICS

ISSN: 0301-0104

Year: 2006

Issue: 1-2

Volume: 330

Page: 204-211

1 . 9 8 4

JCR@2006

2 . 0 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:2

Cited Count:

WoS CC Cited Count: 51

SCOPUS Cited Count: 52

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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