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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Photophysical processes involved within the anisole-thioindoxyl dyad system
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Photophysical processes involved within the anisole-thioindoxyl dyad system

机译：苯甲醚-硫代吲哚二聚体系统涉及的光物理过程

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摘要

The photophysical properties and the nature of the photoinduced electron transfer (PET) reactions within a synthesized anisole (A)-thioindoxyl (T) dyad system (24MBTO) have been studied by electrochemical, steady-state, and time-resolved spectroscopic techniques. Computations on the dyad were performed both in gas phase as well as solvent environment by TD-DFT method with B3LYP density function. The geometry optimization calculation of 24MBTO was done by 6-311G(d,p) basis function set implemented in the Gaussian package. The theoretical values of singlet vertical excitation energies were found to correlate well with the experimentally observed ones. The electrochemical measurements indicate the possibility of occurrence of PET reactions within 24MBTO between the linked redox centers A and T. Both steady-state and time-resolved spectroscopic measurements on the novel synthesized 24MBTO dyad demonstrate the formations of the two types of isomeric species: Z- and E-forms, resulted from the charge separation reactions. From the detailed studies it reveals that the present thioaurone may behave as a versatile photoswitchable system. It has been hinted that the loss process ( charge recombination) within 24MBTO could possibly be prevented by incorporating it within the hydrophobic cavity of beta-cyclodextrin (beta CD).
机译：已通过电化学，稳态和时间分辨光谱技术研究了合成的苯甲醚（A）-硫代吲哚（T）dyad系统（24MBTO）中的光物理性质和光诱导电子转移（PET）反应的性质。通过具有B3LYP密度函数的TD-DFT方法，可以在气相和溶剂环境中对二元化合物进行计算。 24MBTO的几何优化计算是通过在高斯软件包中实现的6-311G（d，p）基函数集完成的。发现单重态垂直激发能的理论值与实验观察到的极好相关。电化学测量表明，在相连的氧化还原中心A和T之间在24MBTO内可能发生PET反应。对新型合成的24MBTO二元组的稳态和时间分辨光谱测量均显示出两种类型的异构体Z的形成-和电子形式，是由电荷分离反应产生的。从详细的研究中可以看出，目前的硫代金可以作为一种多功能的光开关系统。已经暗示，可以通过将24MBTO内的损失过程（电荷重组）并入β-环糊精（βCD）的疏水腔中来防止。

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