期刊
JOURNAL OF LUMINESCENCE
卷 204, 期 -, 页码 642-648出版社
ELSEVIER
DOI: 10.1016/j.jlumin.2018.08.073
关键词
Fluorescent probe; Density functional theory; Excited state intramolecular proton transfer; Photoinduced electron transfer; Intramolecular charge transfer
类别
资金
- National Natural Science Foundation of China [21273234, 11604333]
- Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS [SKLMRD-K201817]
In this work, the fluorescence turn-on mechanism of glutathione probe azido-substituted 2-(2'-hydroxyphenyl) benzoxazole derivative (AHBO) has been thoroughly studied based on the density functional theory and time-dependent density functional theory methods. The constructed potential energy curves demonstrate that the proton transfer (PT) processes of the probe AHBO and the final product AHBOG after the glutathione-azide reaction are more likely to occur in the first excited state than in the ground state. Results of frontier molecular orbital analyses show that the S-1 state of AHBO is a complete charge-separation state, and the non-radiative acceptor-excited photoinduced electron transfer (a-PET, fluorophore as the electron acceptor) from the excited azide group to the 2-(2'-hydroxyphenyl) benzoxazole (HBO) would take place upon photoexcitation, which is responsible for the fluorescence quenching of the probe AHBO. Whereas, without the electron-rich azide group, the product AHBOG undergoes the excited state intramolecular proton transfer (ESIPT) in conjunction with the weak intramolecular charge transfer (ICT) process in the S-1 state. The absence of the a-PET and the two processes mentioned above provide explanations for the fluorescent enhancement observed with the product AHBOG.
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