期刊
CHEMICAL PHYSICS LETTERS
卷 829, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cplett.2023.140772
关键词
Fluorescent probe; Long-range substituent effect; Reactive oxidative species; TICT; TDDFT
In this study, the sensing mechanism of a hemicyanine-based fluorescence probe for reactive oxidative species was investigated using the TDDFT method. The results showed that the probe molecule went through a TICT process leading to fluorescence quenching, while the oxidation product displayed strong fluorescence due to the long-range substituent effect.
The sensing mechanism of a hemicyanine-based fluorescence probe for reactive oxidative species was investigated using TDDFT method. Geometries of probe and oxidation product were optimized at the M06/TZVP/SMD level. Vertical excitation energies of probe molecule corresponded well with experimental UV-Vis bands. The planar ground-state geometry and vertical excited-state geometry of probe suggested a TICT process that led to the fluorescence quenching. By contrast, the oxidation product would not go through the TICT process due to long-range substituent effect, thus, displaying strong fluorescence. The analysis results of their frontier orbitals and potential energy scan also confirmed the above conclusions.
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