Yao Ze-Fan, Liu Han-Yu, Wang Zi-Yuan, Zhou Ze-Kun, Wang Jie-Yu, Pei Jian
Beijing National Laboratory for Molecular Sciences (BNLMS), Key Laboratory of Bioorganic Chemistry and Molecular Engineering of Ministry of Education, Key Laboratory of Polymer Chemistry and Physics of Ministry of Education, Center of Soft Matter Science and Engineering, College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, China.
Chem Asian J. 2019 May 15;14(10):1686-1691. doi: 10.1002/asia.201801855. Epub 2019 Jan 30.
The joint of the donor and acceptor moieties allows a facile and effective strategy to develop novel organic conjugated materials. However, few pieces of work report the understanding of the donor-acceptor interactions at the molecular level. Herein, we developed three small molecules containing one acceptor motif with different amounts of the donor unit. By combining theoretical calculations and energy level characterization, the lowest unoccupied molecular orbital (LUMO) levels of the three molecules were proven to be almost identical. The molecular packing modes were evaluated from crystal structure prediction. Owing to the donor-acceptor interactions, the packing mode can be tuned from a 1D slipped stacking to a 2D brick layer. The 2D molecular packing and charge transport channel endowed the materials a higher electron mobility of 3.29 cm V s in the single-crystal field-effect transistors after such modulation.
供体和受体部分的结合为开发新型有机共轭材料提供了一种简便有效的策略。然而，很少有研究报道在分子水平上对供体-受体相互作用的理解。在此，我们合成了三种含有一个受体基序和不同数量供体单元的小分子。通过结合理论计算和能级表征，证明这三种分子的最低未占分子轨道（LUMO）能级几乎相同。从晶体结构预测评估了分子堆积模式。由于供体-受体相互作用，堆积模式可以从一维滑移堆积调整为二维砖层堆积。这种调制后，二维分子堆积和电荷传输通道赋予材料在单晶场效应晶体管中3.29 cm² V⁻¹ s⁻¹的更高电子迁移率。
