Filipek Patrycja, Kałkus Magdalena, Szlapa-Kula Agata, Filapek Michał
Institute of Chemistry, Faculty of Science and Technology, University of Silesia, Szkolna 9, 40-007 Katowice, Poland.
Molecules. 2024 Dec 5;29(23):5747. doi: 10.3390/molecules29235747.
A group of bithiophenyl compounds comprising the cyanoacrylate moiety were designed and successfully synthesized. The optical, (spectro)electrochemical, and aggregation-induced emission properties were studied. DFT calculations were used to explain the reaction's regioselectivity and to determine the molecules' energy parameters (i.e., band gaps, HOMO levels, and LUMO levels). The aggregation-induced emission of compounds has been studied in the mixture of DMF (as a good solvent) and water (as a poor solvent), with different water fractions ranging from 0% to 99%. It has been shown that there are differences in the physicochemical properties of the obtained compounds due to the length of the alkyl chain in the ester group. Investigated derivatives were tested for their potential use in visualizing latent fingerprints and electrochromic materials.
设计并成功合成了一组包含氰基丙烯酸酯部分的联噻吩基化合物。研究了其光学、（光谱）电化学和聚集诱导发光性质。采用密度泛函理论（DFT）计算来解释反应的区域选择性并确定分子的能量参数（即带隙、最高占据分子轨道（HOMO）能级和最低未占据分子轨道（LUMO）能级）。在N，N-二甲基甲酰胺（DMF，作为良溶剂）和水（作为不良溶剂）的混合物中研究了化合物的聚集诱导发光，水的体积分数范围为0%至99%。结果表明，由于酯基中烷基链的长度不同，所得化合物的物理化学性质存在差异。对所研究的衍生物在可视化潜在指纹和电致变色材料方面的潜在用途进行了测试。
