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

[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...

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Published inSpectrochimica 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
LanguageEnglish
Published England Elsevier B.V 15.04.2022
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Abstract [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 the sensor and enlarges the conjugated system.•ESPT process leads to the red-shifted fluorescence upon the addition of fluoride. An understanding of the excited-state process and the sensing mechanism for specific anions can be helpful for the design and synthesis of fluorescent sensors in analytical chemistry and biotechnology. Here, we theoretically investigated the fluorescent response mechanism of a reported acylhydrazone-based fluorescent sensor (Soft Matter, 2019, 15, 6690) for fluoride recognition using the time-dependent density functional theory approach. At the M06/TZVP/SCM level, the vertical excitation energies, which were calculated based on the ground state and first singlet-state geometries of the sensor molecule, agreed well with the experimental ultraviolet–visible and fluorescence spectra. Therefore, the time-dependent density functional theory method was considered reasonable and effective. According to the frontier orbital analysis and an excited-state potential energy scan, we proposed an excited-state proton transfer mechanism for the sensor-fluorine complex, where the steric hindrance leads to a high potential barrier. The excited-state proton transfer process facilitates sensor molecule deprotonation, alleviates its steric hindrance effect and expands its conjugated system. As a result, the fluorescence emission band of the sensor molecule was red-shifted significantly with the addition of fluoride anion. Based on this fluorescence difference, the sensor could be used for fluoride anion identification. This work provides a strategy to study sensor–analyte interactions in the excited state and offers an approach to tune the fluorescence emission wavelength of sensor molecules in anionic environments.
AbstractList An understanding of the excited-state process and the sensing mechanism for specific anions can be helpful for the design and synthesis of fluorescent sensors in analytical chemistry and biotechnology. Here, we theoretically investigated the fluorescent response mechanism of a reported acylhydrazone-based fluorescent sensor (Soft Matter, 2019, 15, 6690) for fluoride recognition using the time-dependent density functional theory approach. At the M06/TZVP/SCM level, the vertical excitation energies, which were calculated based on the ground state and first singlet-state geometries of the sensor molecule, agreed well with the experimental ultraviolet-visible and fluorescence spectra. Therefore, the time-dependent density functional theory method was considered reasonable and effective. According to the frontier orbital analysis and an excited-state potential energy scan, we proposed an excited-state proton transfer mechanism for the sensor-fluorine complex, where the steric hindrance leads to a high potential barrier. The excited-state proton transfer process facilitates sensor molecule deprotonation, alleviates its steric hindrance effect and expands its conjugated system. As a result, the fluorescence emission band of the sensor molecule was red-shifted significantly with the addition of fluoride anion. Based on this fluorescence difference, the sensor could be used for fluoride anion identification. This work provides a strategy to study sensor-analyte interactions in the excited state and offers an approach to tune the fluorescence emission wavelength of sensor molecules in anionic environments.
[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 the sensor and enlarges the conjugated system.•ESPT process leads to the red-shifted fluorescence upon the addition of fluoride. An understanding of the excited-state process and the sensing mechanism for specific anions can be helpful for the design and synthesis of fluorescent sensors in analytical chemistry and biotechnology. Here, we theoretically investigated the fluorescent response mechanism of a reported acylhydrazone-based fluorescent sensor (Soft Matter, 2019, 15, 6690) for fluoride recognition using the time-dependent density functional theory approach. At the M06/TZVP/SCM level, the vertical excitation energies, which were calculated based on the ground state and first singlet-state geometries of the sensor molecule, agreed well with the experimental ultraviolet–visible and fluorescence spectra. Therefore, the time-dependent density functional theory method was considered reasonable and effective. According to the frontier orbital analysis and an excited-state potential energy scan, we proposed an excited-state proton transfer mechanism for the sensor-fluorine complex, where the steric hindrance leads to a high potential barrier. The excited-state proton transfer process facilitates sensor molecule deprotonation, alleviates its steric hindrance effect and expands its conjugated system. As a result, the fluorescence emission band of the sensor molecule was red-shifted significantly with the addition of fluoride anion. Based on this fluorescence difference, the sensor could be used for fluoride anion identification. This work provides a strategy to study sensor–analyte interactions in the excited state and offers an approach to tune the fluorescence emission wavelength of sensor molecules in anionic environments.
ArticleNumber 120872
Author Li, Guang-Yue
Lu, Ting
Li, Peng-Yuan
Wang, Si-Jia
Liu, Dong
Gong, Bo
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Keywords Steric hindrance
Fluorescent sensor
ESPT
TDDFT
Excited state
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SSID ssj0001820
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Snippet [Display omitted] •The fluoride-sensing mechanism of a fluorescent sensor is theoretically confirmed.•Calculated VTEs are in good agreements with experimental...
An understanding of the excited-state process and the sensing mechanism for specific anions can be helpful for the design and synthesis of fluorescent sensors...
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pubmed
elsevier
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StartPage 120872
SubjectTerms Density Functional Theory
ESPT
Excited state
Fluorescent Dyes - chemistry
Fluorescent sensor
Fluorides - analysis
Protons
Spectrometry, Fluorescence
Steric hindrance
TDDFT
Title Steric hindrance effect on the excited-state proton transfer process: TDDFT study on the fluorescent sensing mechanism of a fluoride sensor
URI https://dx.doi.org/10.1016/j.saa.2022.120872
https://www.ncbi.nlm.nih.gov/pubmed/35042045
Volume 271
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