Electron Localization Dynamics in the Triplet Excited State of [Ru(bpy)3]2+ in Aqueous Solution |
| |
| Authors: | Marc‐Etienne Moret Ivano Tavernelli Dr. Majed Chergui Prof. Ursula Rothlisberger Prof. |
| |
| Affiliation: | 1. Laboratoire de chimie et biochimie computationelles Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne (Switzerland), Fax: (41)?21‐693‐0320;2. Present address: Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125 (USA);3. Laboratoire de spectroscopie ultrarapide Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne (Switzerland) |
| |
| 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 |
|
