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  4. Origin of electronic absorption spectra of MLCT-excited and one-electron reduced 2,2 '-bipyridine and 1,10-phenanthroline complexes
 
research article

Origin of electronic absorption spectra of MLCT-excited and one-electron reduced 2,2 '-bipyridine and 1,10-phenanthroline complexes

Zalis, Stanislav
•
Consani, Cristina  
•
El Nahhas, Amal  
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2011
Inorganica Chimica Acta

UV-Vis absorption spectra of one-electron reduction products and (MLCT)-M-3 excited states of [(ReCl)-Cl-I(CO)(3)-(N, N)] (N, N = 2,2'-bipyridine, bpy; 1,10-phenanthroline, phen) have been measured by low-temperature spectroelectrochemistry and UV-Vis transient absorption spectroscopy, respectively, and assigned by open-shell TD-DFT calculations. The characters of the electronic transitions are visualized and analyzed using electron density redistribution maps. It follows that reduced and excited states can be approximately formulated as [(ReCl)-Cl-I(CO)(3)(N,N-center dot)] and /[(ReCl)-Cl-II(CO)(3)(N,N-center dot)], respectively. UV-Vis spectra of the reduced complexes are dominated by IL transitions, plus weaker MLCT contributions. Excited-state spectra show an intense band in the UV region of similar to 50% IL origin mixed with LMCT (bpy, 373 nm) or MLCT (phen, 307 nm) excitations. Because of the significant IL contribution, this spectral feature is akin to the principal IL band of the anions. In contrast, the excited-state visible spectral pattern arises from predominantly LMCT transitions, any resemblance with the reduced-state visible spectra being coincidental. The Re complexes studied herein are representatives of a broad class of metal alpha-diimines, for which similar spectroscopic behavior can be expected. (C) 2011 Elsevier B. V. All rights reserved.

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Type
research article
DOI
10.1016/j.ica.2011.02.084
Web of Science ID

WOS:000292962900072

Author(s)
Zalis, Stanislav
Consani, Cristina  
El Nahhas, Amal  
Cannizzo, Andrea  
Chergui, Majed  
Hartl, Frantisek
Vlcek, Antonin
Date Issued

2011

Publisher

Elsevier

Published in
Inorganica Chimica Acta
Volume

374

Start page

578

End page

585

Subjects

Tddft

•

Diimine

•

Spectroelectrochemistry

•

Rhenium complexes

•

Excited states

•

Resolved Infrared-Spectroscopy

•

Carbonyl-Bipyridine Complexes

•

3 Reduction Products

•

Charge-Transfer

•

Resonance Raman

•

State Dynamics

•

Vibrational Spectroscopy

•

Photophysical Properties

•

Dft Calculations

•

Metal-Complexes

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LSU  
Available on Infoscience
December 16, 2011
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/73811
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