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首页> 外文期刊>Chemistry: A European journal >Deprotonation-induced aromaticity enhancement and new conjugated networks in meso-hexakis(pentafluorophenyl)[26]hexaphyrin
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Deprotonation-induced aromaticity enhancement and new conjugated networks in meso-hexakis(pentafluorophenyl)[26]hexaphyrin

机译：中六六（五氟苯基）[26]六卟啉中去质子化诱导的芳香性增强和新的共轭网络

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摘要

meso-Hexakis(pentafluorophenyl)-substituted neutral hexaphyrin with a 26π-electronic circuit can be regarded as a real homolog of porphyrin with an 18π-electronic circuit with respect to a quite flat molecular structure and strong aromaticity. We have investigated additional aromaticity enhancement of meso-hexakis(pentafluorophenyl)[26]hexaphyrin(1.1.1.1.1.1) by deprotonation of the inner N-H groups in the macrocyclic molecular cavity to try to induce further structural planarization. Deprotonated mono- and dianions of [26]hexaphyrin display sharp B-like bands, remarkably strong fluorescence, and long-lived singlet and triplet excited-states, which indicate enhanced aromaticity. Structural, spectroscopic, and computational studies have revealed that deprotonation induces structural deformations, which lead to a change in the main conjugated π-electronic circuit and cause enhanced aromaticity. Circuit tuning: Deprotonation causes significant structural deformations, which give rise to different and more effective π-conjugated circuits that have been found to be responsible for enhanced aromaticity (see figure). This work highlights the potential of the deprotonation strategy for tuning the electronic properties of expanded porphyrins.
机译：相对于平坦的分子结构和强的芳香性，具有26π电子电路的内六甲叉基（五氟苯基）取代的中性六卟啉可以被视为具有18π电子电路的卟啉的真正同系物。我们已经研究了中环六（五氟苯基）[26]六卟啉（1.1.1.1.1.1）的其他芳香性增强，方法是通过大环分子腔中的内部N-H基团去质子化，以尝试引起进一步的结构平面化。 [26]六氢卟啉的去质子化的单价和二价离子显示出清晰的B状带，具有显着的荧光，以及长寿的单重态和三重态激发态，表明芳香性增强。结构，光谱和计算研究表明，去质子化会引起结构变形，从而导致主共轭π电子电路发生变化并增强芳香性。回路调谐：去质子化会导致重大的结构变形，这会导致产生不同且更有效的π共轭回路，这些回路被发现可增强芳香性（见图）。这项工作凸显了去质子化策略在调节膨胀卟啉的电子性质方面的潜力。

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