Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, CAS Research/Education Center for Excellence in Molecular Sciences , Institute of Chemistry Chinese Academy of Sciences , Beijing 100190 , P. R. China.
University of Chinese Academy of Sciences , Beijing 100049 , P. R. China.
J Phys Chem A. 2019 Nov 21;123(46):10102-10108. doi: 10.1021/acs.jpca.9b08638. Epub 2019 Nov 7.
Inspired by the structure and optical properties of ,'-dialkylated/dibenzylated 2,5-bis(4-pyridinium)thiazolo[5,4-]thiazole, we proposed a series of disubstituted thiazolo[5,4-]thiazole derivatives as promising materials for multifunctional optoelectronic, electron transfer sensing, and other photochemical applications. Density functional theory study of the electronic structures and transition properties of those newly proposed molecules indicates that the electron-donating and electron-withdrawing groups introduced to the peripheral pyridyl ligands extend the distributions of molecular frontier orbitals, increase the electron density in thiazolo[5,4-]thiazolea, and therefore lead to remarkable red-shifts of their absorption and emission peaks.
受 ，'-二烷基化/二苄基化 2,5-双（4-吡啶基）噻唑并[5,4-]噻唑结构和光学性质的启发，我们提出了一系列取代噻唑并[5,4-]噻唑衍生物，它们是多功能光电、电子转移传感和其他光化学应用的有前途的材料。对这些新提出的分子的电子结构和跃迁性质的密度泛函理论研究表明，引入到外围吡啶配体的供电子和吸电子基团扩展了分子前线轨道的分布，增加了噻唑并[5,4-]噻唑 a 中的电子密度，从而导致它们的吸收和发射峰显著红移。
