Theoretical investigation of turn off–on mechanism of a new fluorescence probe L

Heyao Yuan,Peng Zhang,Hongbin Zhan,Hengwei Zhang, Xiaozhu Sun,Yi Wang, Hongjun Zhang

Chemical Physics Letters（2023）

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摘要

•DFT and TDDFT were used to studythe mechanism of L and L-HK.•With hole-electron and related parameters, thecharacteristics of ICT areproved.•Analyze the reason why L-HK emits single fluorescence through the potential energy curve.

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关键词

Excited-state intramolecular proton transfer,Intramolecular charge transfer,Single fluorescence,Reorganization energy

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