Wang Fei, Qi Tianhong, Su Zhongmin, Xie Yuzhong
Department of Chemistry, Faculty of Science, Yanbian University, Yanji, 133002, People's Republic of China.
Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, People's Republic of China.
J Mol Model. 2018 Feb 17;24(3):58. doi: 10.1007/s00894-018-3603-1.
Schiff-base compounds have many applications in the field of optoelectronic materials and chemical sensing because of their appealing coordination ability, and simple and easily accessible use in structural modification. Herein, five kinds of star-shaped Schiff-base compounds were designed and their optical response behavior to hydrogen chloride (HCl) gas was studied using dependent/time-dependent density functional theory (DFT/TDDFT). Moreover, the relationship between structures and properties was investigated upon changing the benzene group into N atom or triazine group at the core-position and introducing a methoxyl (-OCH) or nitro (-NO) group into the star-shaped Schiff-bases at the tail of the branches. The results show that all five Schiff-bases could be candidates for HCl gas sensing materials. Furthermore, introducing an electron-donating group at either the core or the tail forms a charge transfer channel with the electron deficient H-bonded imino group, which is convenient for charge transfer and subsequently promotes a red-shift in absorption spectra and fluorescence quenching.
席夫碱化合物因其具有吸引人的配位能力以及在结构修饰中使用简单且易于获得，在光电材料和化学传感领域有许多应用。在此，设计了五种星形席夫碱化合物，并使用密度泛函理论（DFT）/含时密度泛函理论（TDDFT）研究了它们对氯化氢（HCl）气体的光学响应行为。此外，通过将核心位置的苯环换成氮原子或三嗪基团，并在支链末端的星形席夫碱中引入甲氧基（-OCH）或硝基（-NO）基团，研究了结构与性能之间的关系。结果表明，所有五种席夫碱都可能是HCl气体传感材料的候选物。此外，在核心或末端引入供电子基团会与缺电子的氢键亚氨基形成电荷转移通道，这有利于电荷转移，随后促进吸收光谱的红移和荧光猝灭。
