Bridge-Mediated Metal-to-Metal Electron and Hole Transfer in a Supermolecular Dinuclear Complex: A Computational Study Using Quantum Electron-Nuclear Dynamics
Date of Original Version
Bimetallic electron donor-acceptor complexes can facilitate electron and energy transfer with excellent structural control through synthetic design. In this work, we investigate the photochemical dynamics in a Ru-Cu bimetallic complex after photoexcitation of the Ru-centered charge transfer state. The physical underpinnings of the metal-to-metal directional charge transfer process are unraveled via analyses of the quantum electronic dynamics and electron-nuclear trajectories. The effects of molecular vibrations in the photoexcited state on the charge transfer processes are also analyzed.
Publication Title, e.g., Journal
Journal of Physical Chemistry A
Liu, Xiaolin, Dugan Hayes, Lin X. Chen, and Xiaosong Li. "Bridge-Mediated Metal-to-Metal Electron and Hole Transfer in a Supermolecular Dinuclear Complex: A Computational Study Using Quantum Electron-Nuclear Dynamics." Journal of Physical Chemistry A 127, 8 (2023). doi: 10.1021/acs.jpca.2c07870.