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首页> 外文期刊>Chemistry: A European journal >A density functional study to choose the best fluorophore for photon-induced electron-transfer (PET) sensors
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A density functional study to choose the best fluorophore for photon-induced electron-transfer (PET) sensors

机译：密度泛函研究为光子诱导的电子传输（PET）传感器选择最佳荧光团

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摘要

Anthracenes bearing aliphatic or aromatic amino substituents, which behave as molecular sensors, have shown their potential to act as photon-induced electron-transfer (PET) systems. In this PET, the fluorophore moieties are responsible for electron release during protonation and deprotonation. The principle of hard and soft acids and bases (HSAB) deals with both intra- and intermolecular electron migration. It is possible to calculate the localized properties in terms of Fukui functions in the realm of density functional theory (DFT) and thus calculate and establish a numerical matchmaking procedure that will generate an a priori rule for choosing the fluorophore in terms of its activity. We calculated the localized properties for neutral, anionic, and cationic systems to trace the course of the efficiency. A qualitative scale is proposed in terms of the feasibility of intramolecular hydrogen bonding. To investigate the effect of the environment of the nitrogen atom on protonation going from mono- to diprotonated systems, we calculated the partial density of states and compared the activity sequence with reactivity indices. The results show that location of the nitrogen atom in an aromatic ring does not influence the PET, but for aliphatic chains it plays a role. Furthermore, the protonation/deprotonation scenario has been explained. The results show that the reactivity indices can be used as a suitable property for scaling the activity of fluorophore molecules for the PET process. [References: 27]
机译：具有分子传感器的带有脂肪族或芳香族氨基取代基的蒽已显示出其潜在的作用，可作为光子诱导的电子传输（PET）系统。在该PET中，荧光团部分负责质子化和去质子化期间的电子释放。硬酸和软酸和碱（HSAB）的原理涉及分子内和分子间电子迁移。可以在密度泛函理论（DFT）领域中根据Fukui函数来计算局部性质，从而计算并建立数值匹配程序，从而生成根据其活性选择荧光团的先验规则。我们计算了中性，阴离子和阳离子体系的局部性质，以追踪效率的变化过程。就分子内氢键的可行性提出了定性的量表。为了研究氮原子环境对从单质子化系统到双质子化系统质子化的影响，我们计算了部分态密度并将活性序列与反应性指数进行了比较。结果表明，氮原子在芳族环中的位置不会影响PET，但对于脂肪族链则起着作用。此外，已经说明了质子化/去质子化的情况。结果表明，反应性指数可以用作合适的性质，用于缩放PET工艺中的荧光团分子的活性。 [参考：27]

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