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

Marc-Etienne Moret; Ivano Tavernelli; Majed Chergui; Ursula Rothlisberger

doi:10.1002/chem.201000184

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

Marc-Etienne Moret, Ivano Tavernelli^*, Majed Chergui, Ursula Rothlisberger

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

Abstract

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.

Original language	English
Pages (from-to)	5889-5894
Number of pages	6
Journal	Chemistry-A European Journal
Volume	16
Issue number	20
DOIs	https://doi.org/10.1002/chem.201000184
Publication status	Published - 2010
Externally published	Yes

Keywords

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

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10.1002/chem.201000184

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title = "Electron Localization Dynamics in the Triplet Excited State of [Ru(bpy)(3)](2+) in Aqueous Solution",

abstract = "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.",

keywords = "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",

author = "Marc-Etienne Moret and Ivano Tavernelli and Majed Chergui and Ursula Rothlisberger",

year = "2010",

doi = "10.1002/chem.201000184",

language = "English",

volume = "16",

pages = "5889--5894",

journal = "Chemistry-A European Journal",

issn = "0947-6539",

publisher = "Wiley",

number = "20",

}

TY - JOUR

T1 - Electron Localization Dynamics in the Triplet Excited State of [Ru(bpy)(3)](2+) in Aqueous Solution

AU - Moret, Marc-Etienne

AU - Tavernelli, Ivano

AU - Chergui, Majed

AU - Rothlisberger, Ursula

PY - 2010

Y1 - 2010

N2 - 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.

AB - 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.

KW - ab initio calculations

KW - charge transfer

KW - computer chemistry

KW - molecular dynamics

KW - photophysics

KW - PARRINELLO MOLECULAR-DYNAMICS

KW - TRANSITION-METAL-COMPLEXES

KW - ANTICANCER COMPOUNDS

KW - CHARGE-TRANSFER

KW - SIMULATIONS

KW - SOLVENT

KW - QM/MM

KW - WATER

KW - APPROXIMATION

KW - SPECTROSCOPY

U2 - 10.1002/chem.201000184

DO - 10.1002/chem.201000184

M3 - Article

SN - 0947-6539

VL - 16

SP - 5889

EP - 5894

JO - Chemistry-A European Journal

JF - Chemistry-A European Journal

IS - 20

ER -

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

Abstract

Keywords

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