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首页> 外文期刊>Chemistry: A European journal >Localization/delocalization of charges in bay-linked perylene bisimides
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Localization/delocalization of charges in bay-linked perylene bisimides

机译：海湾连接的bi双酰亚胺中电荷的定位/离域

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摘要

The copper-mediated Ullmann coupling of 1,7-dibromoperylene bisimides afforded structurally perfect singly-linked perylene bisimide (PBI) arrays, whilst the homo-coupling of 1,12-dibromoperylene bisimides gave doubly-linked and triply-linked diperylene bisimides. The interactions of three bay-linked diperylene bisimides that differed in their linkage (singly, doubly, and triply) were investigated in their neutral and reduced forms (mono-anion to tetra-anion). UV/Vis absorption and fluorescence spectroscopy revealed different degrees of interaction, which was explained by exciton coupling and conjugation effects. The electrochemical properties and spectroelectrochemistry also showed quite-different degrees of PBI interactions in the reduced mixed-valence species, which was apparent by the observation of CT bands. The interpretation of the experimental findings was supported by spin-restricted and -unrestricted DFT and time-dependent TD-DFT calculations with the long-range-corrected CAM-B3LYP functional. Accordingly, the degree of interaction in both the neutral and reduced forms of the bay-linked PBIs was qualitatively in the order doubly linked
机译：铜介导的1,7-二溴per双酰亚胺的Ullmann偶联提供了结构上完美的单连接per双酰亚胺（PBI）阵列，而1,12-二溴per双酰亚胺的均偶联得到了双连接和三连接的双dip双酰亚胺。以中性和还原形式（单阴离子到四阴离子）研究了三个在连接方式上不同的海湾连接的二戊二酰亚胺的相互作用（单，双和三重）。 UV / Vis吸收和荧光光谱显示了不同程度的相互作用，这可以通过激子耦合和共轭效应来解释。电化学性质和光谱电化学也显示出在降低的混合价态物种中，PBI相互作用的程度不同，这通过观察CT谱带可以明显看出。对实验结果的解释得到了自旋限制和非限制DFT以及具有长期校正的CAM-B3LYP功能的时间依赖性TD-DFT计算的支持。因此，由于两个PBIs部分之间的扭曲和柔性程度不同，在海湾连接的PBIs的中性和还原形式中的相互作用程度在质量上以双键连接<单键-三键连接的顺序定性。只有三重链接的diPBI在整个π系统上显示出完全离域的波函数。

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