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author:

Xu, Y. (Xu, Y..) [1] | Chen, W.-K. (Chen, W.-K..) [2] | Cao, M.-J. (Cao, M.-J..) [3] | Liu, S.-H. (Liu, S.-H..) [4] | Li, J.-Q. (Li, J.-Q..) [5] | Philippopoulos, Athanassios.I. (Philippopoulos, Athanassios.I..) [6] | Falaras, P. (Falaras, P..) [7]

Indexed by:

Scopus

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)L2[L = bis(5′-methyl-2,2′-bipyridine-6-carboxylato)], a polypyridined-derivative mononuclear ruthenium complex, is presented here. Transition excited states of Ru(II)L2 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 π*. Taking account of solvent effect, the electronic absorption spectrum of Ru(II)L2 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. © 2006 Elsevier B.V. All rights reserved.

Keyword:

Absorption; Density functional theory; DMF; MLCT; Ruthenium complex

Community:

  • [ 1 ] [Xu, Y.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 2 ] [Chen, W.-K.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 3 ] [Cao, M.-J.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 4 ] [Liu, S.-H.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 5 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 6 ] [Philippopoulos, Athanassios.I.]NCSR Demokritos, Institute of Physical Chemistry, 15310 Athens, Greece
  • [ 7 ] [Falaras, P.]NCSR Demokritos, Institute of Physical Chemistry, 15310 Athens, Greece

Reprint 's Address:

  • [Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, 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

JCR Journal Grade:2

Cited Count:

WoS CC Cited Count:

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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