Bridge-Mediated Metal-to-Metal Electron and Hole Transfer in a Supermolecular Dinuclear Complex: A Computational Study Using Quantum Electron-Nuclear Dynamics

Authors

Xiaolin Liu, University of Washington
Dugan Hayes, University of Rhode Island
Lin X. Chen, Argonne National Laboratory
Xiaosong Li, University of Washington

Document Type

Article

Date of Original Version

3-2-2023

Abstract

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

Volume

127

Issue

8

Citation/Publisher Attribution

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.