Bridge-Mediated Metal-to-Metal Electron and Hole Transfer in a Supermolecular Dinuclear Complex: A Computational Study Using Quantum Electron–Nuclear Dynamics
Bridge-Mediated Metal-to-Metal Electron and Hole Transfer in a Supermolecular Dinuclear Complex: A Computational Study Using Quantum Electron–Nuclear Dynamics
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超分子双核配合物中桥介导的金属间电子和空穴转移：利用量子电子核动力学的计算研究
DOI：
10.1021/acs.jpca.2c07870
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发表时间：
2023
期刊：
影响因子：
--
通讯作者：
Li, Xiaosong
中科院分区：
文献类型：
--
作者：
Liu, Xiaolin;Hayes, Dugan;Chen, Lin X.;Li, Xiaosong
通过合成设计，双金属电子给体-受体配合物可以促进电子和能量转移，并具有优异的结构控制。在这项工作中，我们研究了光激发后的Ru-Cu双金属络合物的光化学动力学的Ru中心的电荷转移状态。通过对量子电子动力学和电子-核轨道的分析，揭示了金属-金属定向电荷转移过程的物理基础。分析了光激发态分子振动对电荷转移过程的影响。
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.