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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electronic Energy Transfer in Multichromophoric Arrays. The Effects of Disorder on Superexchange Coupling and Energy Transfer Rate
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Electronic Energy Transfer in Multichromophoric Arrays. The Effects of Disorder on Superexchange Coupling and Energy Transfer Rate

机译：多发色阵列中的电子能量转移。紊乱对超交换耦合和能量传递速率的影响

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摘要

The effects of diagonal (site energy) and off-diagonal (intermolecular interaction) disorder arising from the distribution of ionization energies on superexchange coupling and the corresponding electronic energy transfer (EET) rate are considered. The effective donor-acceptor coupling is obtained using the Dyson's equations-based solution of the Green's function for both the orthogonal and nonorthogonal basis sets. In a disordered multichromophoric array, the effective superexchange coupling is shown to be enhanced. Furthermore, the competing roles of the multiple pathways when next-to-nearest-neighbor interactions exist behave differently depending on the type and extent of disorder. It is demonstrated that the exponential falloff of the energy transfer rate with increasing donor-acceptor distance weakens when disorder is present. Moreover, this exponential decay is more apparent when the donor-bridge energy gap is reduced. A method to treat EET at the molecular orbital level using Dyson's equations is also presented when the coupling between adjacent bridge sites is either Dexter or through-configuration interaction. We find that the superexchange coupling derived from the through-configuration interaction is the dominant mode of superexchange EET. The implications of the results for the design of molecular arrays with optimized energy transfer properties are considered.
机译：考虑了由电离能分布引起的对角线（中心能量）和非对角线（分子间相互作用）无序对超交换耦合和相应的电子能量转移（EET）速率的影响。对于正交和非正交基集，使用格林函数的基于戴森方程的解可获得有效的供体-受体耦合。在无序的多发色阵列中，有效的超交换耦合显示出增强。此外，当存在下一个最近邻居互动时，多种途径的竞争作用会根据疾病的类型和程度而有所不同。结果表明，当存在无序时，能量传递速率随供体-受体距离的增加呈指数下降。此外，当减小施主桥能隙时，这种指数衰减更加明显。当相邻桥位之间的偶联是德克斯特或直通构型相互作用时，还提出了一种使用戴森方程在分子轨道水平上处理EET的方法。我们发现，通过构型相互作用衍生的超交换耦合是超交换EET的主要模式。考虑了结果对具有优化的能量转移性质的分子阵列设计的影响。

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