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  4. Electron Localization Dynamics in the Triplet Excited State of Ru(bpy)3]2+ in Aqueous Solution
 
research article

Electron Localization Dynamics in the Triplet Excited State of Ru(bpy)3]2+ in Aqueous Solution

Moret, Marc-Etienne
•
Tavernelli, Ivano  
•
Chergui, Majed  
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2010
Chemistry - A European Journal

Hybrid DFT/classical molecular dynamics of the long-lived triplet excited state of [Ru(bpy)3]2+ (bpy=2,2-bipyridine) in aqueous solution is used to investigate the solvent-mediated electron localization and dynamics in the triplet metal-to-ligand charge-transfer (MLCT) state. Our studies reveal a solvent-induced breaking of the coordination symmetry with consequent localization of the photoexcited electron on one or two bipyridine units for the entire length of our simulation, which amounts to several picoseconds. Frequent electronic hops between the ligands constituting the pair are observed with a characteristic time of approximately half a picosecond

  • Details
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Type
research article
DOI
10.1002/chem.201000184
Web of Science ID

WOS:000278596600012

Author(s)
Moret, Marc-Etienne
Tavernelli, Ivano  
Chergui, Majed  
Röthlisberger, Ursula  
Date Issued

2010

Published in
Chemistry - A European Journal
Volume

16

Start page

5889

End page

5894

Subjects

ab initio calculations

•

charge transfer

•

computer chemistry

•

molecular dynamics

•

photophysics

•

Parrinello Molecular-Dynamics

•

Transition-Metal-Complexes

•

Anticancer Compounds

•

Charge-Transfer

•

Simulations

•

Solvent

•

Qm/Mm

•

Water

•

Approximation

•

Spectroscopy

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LSU  
LCBC  
Available on Infoscience
June 7, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/50664
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