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A molecular design for a turn-off NIR fluoride chemosensor.

Xiaochen Wang1, Tianxin Bai1, Tianshu Chu2

  • 1Institute of Molecular Sciences and Engineering, Shandong University, Qingdao, 266235, People's Republic of China.

Journal of Molecular Modeling
|March 9, 2021
PubMed
Summary

Researchers developed a near-infrared fluorescent sensor (NIR-BODIPY-Si) for detecting fluoride ions. This sensor utilizes a photoinduced electron transfer mechanism, offering high selectivity and rapid response for fluoride detection.

Keywords:
Desilylation reactionFluoride anions detectionNear-infrared (NIR) fluorescent fluoride chemosensorPhotoinduced electron transfer (PET)Time-dependent density functional theory (TDDFT) calculations

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Area of Science:

  • * Chemical Sensing
  • * Fluorescent Chemosensors
  • * Molecular Design

Background:

  • * Development of selective and sensitive chemosensors is crucial for environmental and biological monitoring.
  • * Near-infrared (NIR) fluorescent probes offer advantages due to reduced biological autofluorescence and deeper tissue penetration.
  • * Fluoride ion detection remains a significant challenge due to its prevalence and potential toxicity.

Purpose of the Study:

  • * To design and computationally evaluate a novel turn-off near-infrared fluorescent fluoride chemosensor.
  • * To elucidate the sensing mechanism and assess the sensor's selectivity and response time.
  • * To provide a theoretical basis for experimental sensor design.

Main Methods:

  • * Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) calculations were employed for molecular design and property prediction.
  • * Analysis of photoinduced electron transfer (PET) pathways and binding energies.
  • * Simulation of absorption and emission spectra to confirm NIR fluorescence.

Main Results:

  • * The designed sensor, NIR-BODIPY-Si, exhibits a turn-off fluorescence response upon fluoride ion detection.
  • * DFT/TD-DFT calculations confirmed a photoinduced electron transfer (PET) mechanism responsible for fluorescence quenching.
  • * High binding energy with fluoride and a low desilylation reaction barrier indicate excellent selectivity and rapid response.

Conclusions:

  • * The designed NIR-BODIPY-Si sensor demonstrates promising characteristics for selective and rapid fluoride detection.
  • * The study validates the PET mechanism for this class of sensors.
  • * The theoretical design approach provides a valuable framework for developing new experimental fluorescent chemosensors.