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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Use of Modern Electron Transfer Theories To Determine Electronic Coupling Matrix Elements in Intramolecular Systems
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Use of Modern Electron Transfer Theories To Determine Electronic Coupling Matrix Elements in Intramolecular Systems

机译：利用现代电子转移理论确定分子内系统中的电子耦合矩阵元素

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摘要

The dependence of the donor/acceptor electronic coupling on the topology of donor-bridge-acceptor (DBA) molecules is probed experimentally and theoretically. The temperature dependence of photoinduced electron-transfer rate constants is analyzed with a semiclassical electron-transfer model to extract the donor/acceptor electronic coupling matrix elements |V| and the low-frequency reorganization energy at 295 K, λ_o(295 K), for four rigid DBA molecules. The sensitivity of the electronic coupling |V| to the models and parameters used to fit the data are extensively investigated. The treatment of the low-frequency reorganization energy's temperature dependence has a significant impact on the analysis. The identify of the principal coupling pathways is determined for molecular linkages that propagate symmetry allowed donor/acceptor interactions and molecular linkages that propagate symmetry forbidden donor/acceptor interactions. For the symmetry forbidden case, these analyses demonstrate that solvent molecules provide the dominant coupling pathway in the nine-bond bridge, C-shaped molecule 2 but do not significantly influence |V| across the seven-bond, linear bridge in 1.
机译：供体/受体电子耦合对供体-桥-受体（DBA）分子的拓扑结构的依赖关系在实验和理论上进行了探讨。用半经典电子转移模型分析光诱导电子转移速率常数的温度依赖性，以提取供体/受体电子耦合矩阵元素| V |。四个刚性DBA分子在295 K处的低频重组能量λ_o（295 K）。电子耦合器的灵敏度| V |对用于拟合数据的模型和参数进行了广泛研究。低频重组能量的温度依赖性处理对分析有重要影响。确定主要偶联途径的鉴定用于传播对称性允许的供体/受体相互作用的分子键和传播对称性禁止的供体/受体相互作用的分子键。对于对称禁止情况，这些分析表明，溶剂分子在九键桥C形分子2中提供了主要的偶联途径，但对| V |的影响不大。跨越1中的七键线性桥

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