Synergistic Enhancement of Hydrogen-Bonding and Charge-Transfer Interactions in a Crystal of an Anthranol–Acridine Dyad Comprised of a Hydrogen-Bonded Chain Aggregate,The Journal of Physical Chemistry C

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Synergistic Enhancement of Hydrogen-Bonding and Charge-Transfer Interactions in a Crystal of an Anthranol–Acridine Dyad Comprised of a Hydrogen-Bonded Chain Aggregate
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2022-06-22 , DOI: 10.1021/acs.jpcc.2c03584
Yasukazu Hirao ₁ , Honami Inobe ₁ , Katsuma Hosoi ₁ , Takashi Kubo ₁

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A dyad comprised of a derivative of anthranol with an improved electron-donating ability and a derivative of acridine having an improved electron-accepting ability was prepared using a palladium-catalyzed C–H arylation process. The dyad assembles to form two crystal polymorphs, one with a color close to that of the dyad in solution and the other with a completely different color. The polymorphs are comprised of hydrogen-bonded chain aggregates that have different hydrogen-bonding motifs. Structural and spectroscopic analyses showed that the unusually colored crystals possess a stronger intermolecular hydrogen bond. In addition, this crystal displays a charge-transfer (CT) absorption band, corresponding to one-electron transfer from the anthranol unit to the acridine unit, that is red-shifted and enhanced relative to those of the other crystal and the dyad in solution. The combined theoretical and experimental results suggest that hydrogen-bonding and charge-transfer interactions take place synergistically in the unusually colored crystals.

中文翻译：

由氢键链聚集体组成的蒽酚-吖啶二元晶体中氢键和电荷转移相互作用的协同增强

使用钯催化的 C-H 芳基化工艺制备了由具有改进的给电子能力的蒽酚衍生物和具有改进的电子接受能力的吖啶衍生物组成的二元组。成对聚集形成两种晶体多晶型物，一种具有与溶液中成对的颜色接近的颜色，而另一种具有完全不同的颜色。多晶型物由具有不同氢键基序的氢键链聚集体组成。结构和光谱分析表明，这种颜色异常的晶体具有更强的分子间氢键。此外，该晶体显示出电荷转移 (CT) 吸收带，对应于从蒽酚单元到吖啶单元的单电子转移，相对于溶液中的其他晶体和二元组的红移和增强。结合的理论和实验结果表明，氢键和电荷转移相互作用在异常有色的晶体中协同发生。

更新日期：2022-06-22

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