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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical character
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Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical character

机译：通过修饰Diradical特征改善蒽醌的电化学和单次裂变性能

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摘要

In this work, theoretical methods of quantum chemistry are employed to estimate the effects that the structural modification of 1,5- and 9,10-anthraquinone molecules might produce in their electronic structure, in the pursuit of a common strategy to improve the electrochemical and singlet fission features of conjugated quinones. The proposed modifications are the following: (i) substitution of the carbonyl oxygen atom, (ii) insertion of heteroatoms in the carbon backbone, and (iii) introduction of electron-withdrawing and electron-donating substituents in different positions of the rings. This work shows how specific modifications of the electronic structure can be used to tune the electrochemistry and photophysics of the quinones, improving their suitability to be singlet fission sensitizers and cathode materials. As it was previously known, intermediate diradical characters favor the accomplishment of the singlet fission process. This can be achieved for 1,5-anthraquinone by introduction of B and Si atoms and electron-donating groups in low spin density positions of the carbon backbone or N atoms in high spin density positions. The introduction of heteroatoms or substituents in 9,10-anthraquinone hardly facilitates the singlet fission process. Regarding the electrochemistry, it is observed that the reduction potentials greatly depend on the nature of the modification rather than on the diradical character.
机译：在这项工作中，使用量子化学的理论方法来估算1,5和9,10-蒽醌分子可能在其电子结构中产生的结构改性，以追求共同的策略来改善电化学和共轭醌的单线裂变特征。所提出的修饰如下：（i）羰基氧原子的取代，（ii）在碳骨架中的杂原子插入（iii）在环的不同位置引入电子抽出和电子提供的取代基。这项工作表明了电子结构的具体修改如何用于调整醌的电化学和光药，从而提高它们的适用性是单线裂变敏感剂和阴极材料。如前所述，中间的Diradical角色有利于完成单线裂变过程。这可以通过在高旋转密度位置的低自旋密度位置的低自旋密度位置中引入B和Si原子和电子提供的基团来实现1,5-蒽醌。在9,10-蒽醌中引入杂原子或取代基几乎不促进单向裂变过程。关于电化学，观察到降低电位大大依赖于修改的性质而不是在Diradical字符上。

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