Predicting Dexter Energy Transfer Interactions from Molecular Orbital Overlaps,The Journal of Physical Chemistry C

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Predicting Dexter Energy Transfer Interactions from Molecular Orbital Overlaps
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-08-03 , DOI: 10.1021/acs.jpcc.0c06694
Shuming Bai ₁ , Peng Zhang ₁ , David N. Beratan _{1,

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Affiliation

Dexter energy transfer (DET), also known as spin forbidden energy transfer (e.g., ³D¹A → ¹D³A), is undergoing a resurgence of interest because of its utility in energy science, photocatalysis, and biomedical imaging. The DET reactions enable exciton fission and fusion and have been recently used to facilitate nanoscale imaging of protein assemblies on cell surfaces. While DET and Förster energy transfer rates are often well described using Fermi’s golden rule, the donor–acceptor couplings for DET may be bridge-state-mediated and depend on the electronic structure of and interactions among the donor, bridge, and acceptor. We provide a simple approach to approximate DET couplings using a product of molecular orbital overlap factors. This approach may be used to guide the design of DET systems with targeted energy-transfer kinetics.

中文翻译：

从分子轨道重叠预测敏捷的能量转移相互作用

敏捷能量转移（DET），也称为自旋禁止能量转移（例如³ D ¹ A→ ¹ D ³A），由于其在能源科学，光催化和生物医学成像中的实用性，正在引起人们的兴趣。DET反应可实现激子裂变和融合，最近已被用于促进细胞表面蛋白质组装的纳米级成像。尽管通常使用费米的黄金法则来很好地描述DET和Förster的能量传递速率，但DET的供体-受体耦合可能是桥态介导的，并且取决于供体，桥和受体的电子结构和相互作用。我们提供一种使用分子轨道重叠因子乘积来近似DET耦合的简单方法。该方法可用于指导具有目标能量转移动力学的DET系统的设计。

更新日期：2020-09-03

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