轨道能级差
激发态
分子内力
发色团
荧光
光化学
氢键
离子
分子轨道
分子
化学
发光
材料科学
原子物理学
光电子学
立体化学
物理
光学
有机化学
作者
Hongbin Zhuang,Wei Shi,Guijie Zhao,Yunfan Yang,Yongqing Li
标识
DOI:10.1016/j.saa.2022.121650
摘要
Recently, based on the mechanism of excited-state intramolecular proton transfer (ESIPT), a new fluorescent probe named 3-(benzo[d]thiazol-2-yl)-5-bromosalicylaldehyde-4N-phenyl thiosemicarbazone (BTT) was successfully synthesized [Analyst 146 (2021) 4348–4356.]. However, the importance of ESIPT processes of BTT probe and the mechanism of detecting Zn2+ ions have not been studied in detail. In this study, the photochemical behavior of ESIPT-chromophore and the photophysical changes of detecting Zn2+ ions were explained at the molecular level for the first time. The calculated spectral values were in agreement with the experiment. We not only confirmed the excited state hydrogen-bond strengthening by interaction region indicator (IRI), but also scanned the potential energy curves of BTT molecule in different electronic states, which confirmed that the hydrogen proton is easier to transfer in the first excited state. In addition, we had given the reasonable structure of the BTT-Zn2+ complex (L1) by comparing the binding free energies. The hole-electron distribution and interfragment charge transfer (IFCT) methods proved the excitation type of intraligand charge transfer (ILCT). Finally, the photophysical phenomenon of BTT for detecting Zn2+ ions is explained by calculating the electronic spectra and the energy gap (Egap) between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO).
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