Steric hindrance effect on the excited-state proton transfer process: TDDFT study on the fluorescent sensing mechanism of a fluoride sensor

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 271; p. 120872
• Main Authors: Liu, Dong, Li, Peng-Yuan, Wang, Si-Jia, Gong, Bo, Lu, Ting, Li, Guang-Yue
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 15.04.2022
• Subjects: Density Functional Theory; ESPT; Excited state; Fluorescent Dyes - chemistry; Fluorescent sensor; Fluorides - analysis; Protons; Spectrometry, Fluorescence; Steric hindrance; TDDFT; Steric hindrance; Fluorescent sensor; ESPT; TDDFT; Excited state

[Display omitted] •The fluoride-sensing mechanism of a fluorescent sensor is theoretically confirmed.•Calculated VTEs are in good agreements with experimental spectra.•Fluoride-sensor complex undergoes an ESPT process with a relatively high potential barrier.•ESPT alleviates the steric hindrance in...