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Computational Protocol To Predict Anti-Kasha Emissions: The Case of Azulene Derivatives.
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-06-29 , DOI: 10.1021/acs.jpca.0c05205 Koen Veys 1 , Daniel Escudero 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-06-29 , DOI: 10.1021/acs.jpca.0c05205 Koen Veys 1 , Daniel Escudero 1
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In this contribution, we present a computational protocol to predict anti-Kasha photoluminescence. The herein developed protocol is based on state-of-the-art quantum chemical calculations and excited-state decay rate theories (i.e., thermal vibration correlation function formalism), along with appropriate kinetic models which include all relevant electronic states. This protocol is validated for a series of azulene derivatives. For this series, we have computed absorption and emission spectra for both their first and second excited states, their radiative and nonradiative rates, as well as fluorescence yields from the two different excited states. All the studied azulene derivatives are predicted to exclusively display anomalous anti-Kasha S2 emission. A quantitative agreement for the herein computed excited-state spectra, lifetimes, and fluorescence quantum yields is obtained with respect to the experimental values. Given the increasing interest in anti-Kasha emitters, we foresee that the herein developed computational protocol can be used to prescreen dyes with the desired aforementioned anomalous photoluminescence properties.
中文翻译：
预测反Kasha排放的计算协议：Azulene衍生物的情况。
在此贡献中，我们提出了一种计算协议来预测抗Kasha光致发光。本文开发的协议基于最新的量子化学计算和激发态衰减率理论（即，热振动相关函数形式主义），以及包括所有相关电子态的适当动力学模型。该协议已针对一系列a菁衍生物进行了验证。对于这个系列，我们已经计算了它们的第一和第二激发态，它们的辐射率和非辐射率以及两种不同激发态的荧光产率的吸收和发射光谱。预测所有已研究的a烯衍生物均会独家显示反Kasha S 2反常现象排放。相对于实验值，获得了本文计算的激发态光谱，寿命和荧光量子产率的定量协议。鉴于人们对反Kasha发射器的兴趣日益增加，我们可以预见，本文开发的计算协议可用于预筛选具有所需前述异常光致发光特性的染料。
更新日期：2020-06-29
中文翻译：
预测反Kasha排放的计算协议：Azulene衍生物的情况。
在此贡献中，我们提出了一种计算协议来预测抗Kasha光致发光。本文开发的协议基于最新的量子化学计算和激发态衰减率理论（即，热振动相关函数形式主义），以及包括所有相关电子态的适当动力学模型。该协议已针对一系列a菁衍生物进行了验证。对于这个系列，我们已经计算了它们的第一和第二激发态，它们的辐射率和非辐射率以及两种不同激发态的荧光产率的吸收和发射光谱。预测所有已研究的a烯衍生物均会独家显示反Kasha S 2反常现象排放。相对于实验值，获得了本文计算的激发态光谱，寿命和荧光量子产率的定量协议。鉴于人们对反Kasha发射器的兴趣日益增加，我们可以预见，本文开发的计算协议可用于预筛选具有所需前述异常光致发光特性的染料。
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