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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Modeling the nonradiative decay rate of electronically excited thioflavin T
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Modeling the nonradiative decay rate of electronically excited thioflavin T

机译：模拟电子激发的硫代黄素T的非辐射衰减速率

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摘要

A computational model of nonradiative decay is developed and applied to explain the time-dependent emission spectrum of thioflavin T (ThT). The computational model is based on a previous model developed by Glasbeek and co-workers (van der Meer, M. J.; Zhang, H.; Glasbeek, M. J. Chem. Phys.2000, 112, 2878) for auramine O, a molecule that, like ThT, exhibits a high nonradiative rate. The nonradiative rates of both auramine O and ThT are inversely proportional to the solvent viscosity. The Glasbeek model assumes that the excited state consists of an adiabatic potential surface constructed by adiabatic coupling of emissive and dark states. For ThT, the twist angle between the benzothiazole and the aniline is responsible for the extensive mixing of the two excited states. At a twist angle of 90°, the S_1 state assumes a charge-transfer-state character with very small oscillator strength, which causes the emission intensity to be very small as well. In the ground state, the twist angle of ThT is rather small. The photoexcitation leads first to a strongly emissive state (small twist angle). As time progresses, the twist angle increases and the oscillator strength decreases. The fit of the experimental results by the model calculations is good for times longer than 3 ps. When a two-coordinate model is invoked or a solvation spectral-shift component is added, the fit to the experimental results is good at all times.
机译：建立了非辐射衰减的计算模型，并将其用于解释硫黄素T（ThT）的时间依赖性发射光谱。该计算模型基于Glasbeek及其同事（van der Meer，MJ; Zhang，H .; Glasbeek，MJ Chem。Phys.2000，112，2878）开发的关于金胺O的先前模型。 ThT表现出很高的非辐射率。金胺O和ThT的非辐射速率均与溶剂粘度成反比。 Glasbeek模型假设激发态由通过发射态和暗态的绝热耦合构成的绝热势面组成。对于ThT，苯并噻唑和苯胺之间的扭转角是两种激发态的广泛混合的原因。在90°的扭转角处，S_1状态呈现出具有非常小的振荡器强度的电荷转移状态特征，这使得发射强度也非常小。在基态下，ThT的扭转角很小。光激发首先导致强发射态（较小的扭曲角）。随着时间的流逝，扭曲角增加，振荡器强度降低。通过模型计算得出的实验结果的拟合度好于3 ps以上的时间。当调用二坐标模型或添加溶剂化谱移组件时，对实验结果的拟合在任何时候都很好。

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